Isolampranthin II
precursor
Showing entry for Isolampranthin II
Identification
- PhytoHub ID
- PHUB000428
- Name
- Isolampranthin II
- Systematic Name
- Not Available
- Synonyms
- isobetanidin 5-O-(6'-O-feruloyl)-beta-glucoside
- CAS Number
- 33594-55-7
- Average Mass
- 726.644
- Monoisotopic Mass
- 726.190833023
- Chemical Formula
- C34H34N2O16
- IUPAC Name
- (1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
- InChI Key
- BRMDRKOAVZEJCS-YCVPHGRYSA-N
- InChI Identifier
InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34?/m1/s1
- SMILES
[H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O
- Structure
Structure for Isolampranthin II
Calculated Properties
- Solubility (ALOGPS)
- 5.13e-02 g/l
- LogS (ALOGPS)
- -4.18
- LogP (ALOGPS)
- 1.46
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 8
- Rotatable Bond Count
- 12
- Polar Surface Area
- 284.90999999999997
- Refractivity
- 197.71760000000006
- Polarizability
- 70.96963034734259
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.678967020475271
- pKa (strongest acidic)
- 2.402326183809894
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ReSpect
- 008509
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Betalains
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Betalains
- Super-class
- Alkaloids and derivatives
- Sub-class
- Betacyanins and derivatives
- Direct Parent Name
- Betacyanins and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Acetals", "Alkyl aryl ethers", "Amino acids", "Anisoles", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acid salts", "Carboxylic acids", "Cinnamic acid esters", "Coumaric acids and derivatives", "D-alpha-amino acids", "Dialkylamines", "Enamines", "Enoate esters", "Fatty acid esters", "Hydrocarbon derivatives", "Indolecarboxylic acids", "L-alpha-amino acids", "Methoxybenzenes", "Methoxyphenols", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Organic salts", "Organic zwitterions", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Phenoxy compounds", "Polyols", "Propargyl-type 1,3-dipolar organic compounds", "Secondary alcohols", "Shiff bases", "Styrenes", "Tetracarboxylic acids and derivatives", "Tetrahydropyridines"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Acetal", "Alcohol", "Alkyl aryl ether", "Alpha,beta-unsaturated carboxylic ester", "Alpha-amino acid", "Alpha-amino acid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Anisole", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Betacyanin", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Carboxylic acid salt", "Cinnamic acid ester", "Cinnamic acid or derivatives", "Coumaric acid or derivatives", "D-alpha-amino acid", "Enamine", "Enoate ester", "Ether", "Fatty acid ester", "Fatty acyl", "Glycosyl compound", "Hydrocarbon derivative", "Hydropyridine", "Hydroxycinnamic acid or derivatives", "Indole or derivatives", "Indolecarboxylic acid", "Indolecarboxylic acid derivative", "L-alpha-amino acid", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organic zwitterion", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Propargyl-type 1,3-dipolar organic compound", "Secondary alcohol", "Secondary aliphatic amine", "Secondary amine", "Shiff base", "Styrene", "Tetracarboxylic acid or derivatives", "Tetrahydropyridine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (19.01838972,0.2297563814);(76.03985343,0.4189857202);(143.1072047,0.5480950679);(145.1228548,0.5481047514);(187.1334195,0.6792711156);(189.1490695,0.6310151316);(203.1283341,0.2562977342);(205.1439842,0.2562977342);(389.2287764,0.6754707478);(391.2444265,0.626762281);(405.223691,0.9213645894);(407.2393411,0.9097787237);(447.2342557,0.2080619266);(449.2499058,0.2080619266);(451.2655558,0.2080619266);(551.2815998,1.041029501);(553.2972499,1.023198935);(618.3489511,0.204592265);(620.3646012,0.204592265);(693.3809795,0.2969215932);(695.3966296,0.2001105149);(697.4122796,0.2001105149);(707.3966296,1.345749508);(709.4122796,1.345749508);(719.3966296,1.242109942);(723.3915442,0.2084054187);(725.4071943,0.2781453543);(727.198658,61.3861266);(737.4071943,21.46996718);(737.4071943,1.555236499);(739.3864588,0.6725686388) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (42.03437413,0.3385743866);(143.1072047,0.400031784);(145.1228548,0.4007278856);(157.1228548,0.4325992792);(159.1385048,0.4325992792);(187.1334195,0.5281608745);(189.1490695,0.4494976156);(229.1439842,0.6151511718);(231.1596342,0.6151511718);(233.1752843,0.6151511718);(389.2287764,0.5365999217);(391.2444265,0.4007417388);(405.223691,0.5186076236);(407.2393411,0.4452887742);(475.2543224,1.059646364);(477.2699725,1.059646364);(479.2856226,1.059646364);(551.2815998,0.4538097916);(553.2972499,0.4499597014);(689.3860649,3.758114932);(691.4017149,0.7794667968);(691.4017149,2.978648135);(693.417365,1.576065738);(707.3966296,5.447770744);(709.4122796,5.447770744);(719.3966296,14.08985161);(723.3915442,3.142012461);(725.4071943,3.127948645);(727.198658,11.76485545);(737.4071943,34.4257775);(739.3864588,2.650125986) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (88.03985343,1.737102852);(143.1072047,1.801926953);(145.1228548,2.015525905);(147.0657338,8.382496716);(163.0606485,2.865779665);(187.1334195,2.38597205);(217.1439842,1.673719836);(219.1596342,1.673719836);(387.2131263,3.863019107);(389.2287764,5.982793398);(391.2444265,4.057313962);(405.223691,3.650476428);(433.2186056,1.677688931);(435.2342557,1.677688931);(437.2499058,1.677688931);(600.3383864,2.606504745);(602.3540365,2.606504745);(604.3696865,2.956465896);(618.3489511,1.964988719);(620.3646012,1.964988719);(681.3809795,2.366868184);(683.3966296,2.366868184);(689.3860649,3.006952183);(691.4017149,1.989247586);(693.3809795,4.540581036);(695.3966296,3.353255439);(719.3966296,2.521345732);(719.3966296,10.69266365);(737.4071943,7.659339342);(737.4071943,1.900789143);(739.3864588,2.3797232) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.2532475834);(55.01838972,0.5075083183);(57.03403978,0.2676973253);(59.01330434,0.3528169528);(87.00821896,0.2129584702);(89.02386902,1.011040121);(185.1177694,0.8833364502);(187.1334195,0.8883351213);(201.112684,0.6542822025);(203.1283341,0.6542822025);(287.1494635,0.24095624);(289.1651135,0.24095624);(291.1807636,0.232615335);(445.2186056,0.3244580326);(447.2342557,0.3244580326);(449.2499058,0.3244580326);(461.2135203,0.2502566223);(463.2291703,0.2502566223);(465.2448204,0.2502566223);(475.2291703,0.3728319197);(477.2448204,0.3728319197);(479.2604704,0.3728319197);(705.3809795,0.4921932287);(705.3809795,0.2662573655);(707.3966296,0.7584505942);(721.3758941,0.2228851547);(723.3915442,0.2228851547);(725.183008,76.39254931);(735.3915442,10.48906553);(737.3708087,0.8891382709);(737.3708087,1.023903098) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.7974568076);(43.01838972,0.5646149078);(56.99765427,1.049327881);(59.01330434,3.085792933);(87.00821896,1.466295892);(89.02386902,2.152168927);(91.03951908,0.8128420872);(117.0551691,1.108918625);(185.1177694,1.273228068);(187.1334195,1.322867437);(201.112684,1.068129001);(203.1283341,1.068129001);(387.2131263,0.7772352411);(389.2287764,0.7772352411);(403.208041,0.6325519788);(405.223691,0.6326028367);(535.2502997,0.7311496688);(537.2659498,0.7311496688);(549.2659498,2.248538526);(551.2815998,2.248538526);(705.3809795,1.789687961);(705.3809795,0.9959524944);(707.3602441,0.5872900597);(707.3966296,2.785640455);(721.3758941,0.8365798432);(723.3915442,0.8365798432);(725.183008,42.95012045);(735.3915442,16.78762405);(736.3755598,0.9015481427);(737.3708087,2.831204111);(737.3708087,4.148999335) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,4.232322577);(41.00273965,2.712540023);(43.01838972,7.381338033);(44.99765427,4.740103235);(55.01838972,1.98001751);(56.99765427,2.467270626);(59.01330434,16.65430599);(61.0289544,2.341960838);(70.02928875,1.983716138);(86.02420337,3.71947868);(103.0395191,2.340030839);(131.0344337,2.645305317);(167.0708192,3.733515424);(201.112684,1.829052101);(203.1283341,1.829052101);(359.1818262,1.717150284);(361.1974763,1.717150284);(363.2131263,1.717150284);(375.2131263,1.870227862);(377.2287764,1.870227862);(403.208041,1.862163832);(405.223691,3.496933197);(477.2699725,2.350030559);(705.3809795,1.943626242);(705.3809795,1.91445806);(707.3602441,2.719528959);(707.3966296,3.858084301);(709.3758941,1.753118041);(735.3915442,5.023675781);(737.3708087,1.829945933);(737.3708087,3.766519084) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Swiss chard | Vegetables, Leaf vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available