Capsicoside A
precursor
Showing entry for Capsicoside A
Identification
- PhytoHub ID
- PHUB000013
- Name
- Capsicoside A
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 1423.506
- Monoisotopic Mass
- 1422.651465113
- Chemical Formula
- C63H106O35
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- WUSQCDWYDVFLMN-CIHABUNJSA-N
- InChI Identifier
InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/m1/s1
- SMILES
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Capsicoside A
Calculated Properties
- Solubility (ALOGPS)
- 1.59e+01 g/l
- LogS (ALOGPS)
- -1.95
- LogP (ALOGPS)
- -1.70
- Hydrogen Acceptors
- 35
- Hydrogen Donors
- 22
- Rotatable Bond Count
- 22
- Polar Surface Area
- 565.0500000000002
- Refractivity
- 318.7673
- Polarizability
- 146.82063229859983
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.678622843774449
- pKa (strongest acidic)
- 11.422696678496772
- Number of Rings
- 11
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- ChEBI
- 3376
- PubChem
- 441879
- Chemistry Dashboard
- DTXSID00331649
- MetaboLights
- MTBLC3376
- PeakForestCompound
- 000008
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Steroids and steroid derivatives
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Steroidal glycosides
- Direct Parent Name
- Steroidal saponins
- Alternative Parent Names
- ["Acetals", "Alkyl glycosides", "Cyclic alcohols and derivatives", "Diterpene glycosides", "Diterpenoids", "Furostanes and derivatives", "Hemiacetals", "Hydrocarbon derivatives", "Hydroxysteroids", "O-glycosyl compounds", "Oligosaccharides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Secondary alcohols", "Tetrahydrofurans"]
- External Descriptor Annotations
- ["furostan", "steroid saponin"]
- Substituent Names
- ["2-hydroxysteroid", "22-hydroxysteroid", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Alkyl glycoside", "Cyclic alcohol", "Diterpene glycoside", "Diterpenoid", "Fatty acyl", "Fatty acyl glycoside", "Furostane-skeleton", "Glycosyl compound", "Hemiacetal", "Hydrocarbon derivative", "Hydroxysteroid", "O-glycosyl compound", "Oligosaccharide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Secondary alcohol", "Steroidal saponin", "Terpene glycoside", "Tetrahydrofuran"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (163.0606485,1.62412083);(235.1181633,1.535487036);(325.1134719,0.6781815936);(415.3212202,0.6759201327);(433.3317849,1.147272069);(449.3266995,0.668830302);(487.1662953,0.749071681);(577.3740437,1.085510396);(595.3846083,4.88570764);(595.3846083,1.649305236);(597.4002584,0.7363980602);(611.379523,0.7141443084);(613.395173,8.862958432);(649.2191187,0.628360772);(757.4374318,1.727416367);(757.4374318,5.588728114);(775.4479964,6.456565251);(919.4902552,5.642041314);(919.4902552,1.215934029);(937.5008199,4.63177506);(1081.543079,3.36397918);(1083.558729,0.674887243);(1097.537993,2.279758957);(1117.491437,0.6078528417);(1127.512172,0.7519205546);(1243.595902,14.96433901);(1245.611552,0.8720719558);(1261.606467,4.410629972);(1405.648725,2.106500875);(1405.648725,16.98930969);(1423.65929,2.075021096) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (163.0606485,3.111291794);(235.1181633,2.232845444);(291.2324052,1.283070155);(325.1134719,1.29017887);(433.3317849,2.193927291);(449.3266995,2.243964979);(451.3423496,1.273799325);(453.2852287,0.9575916345);(487.1662953,0.9853008078);(595.3846083,3.650592593);(595.3846083,3.353676973);(611.379523,2.222323207);(613.395173,11.933739);(615.3380521,0.7813860995);(649.2191187,0.7815478202);(757.4374318,3.171161711);(757.4374318,3.400750085);(773.4323464,1.831865735);(775.4479964,7.930942098);(919.4902552,5.237690791);(937.5008199,4.451701588);(939.4436989,1.223296742);(1081.543079,3.023296272);(1083.558729,0.9133834031);(1097.537993,5.453579444);(1099.553643,2.766641827);(1243.595902,9.830516372);(1259.590817,1.027046871);(1261.606467,1.705659963);(1405.648725,0.9104037567);(1405.648725,8.826827348) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (73.06533991,0.9370062802);(163.0606485,4.479790531);(235.1181633,3.298602835);(249.1338134,0.889452666);(325.1134719,3.241804773);(433.3317849,2.229123987);(449.3266995,1.90322405);(487.1662953,1.758118468);(537.3427435,1.116368756);(595.3846083,3.607393642);(595.3846083,2.002184729);(611.379523,2.853221598);(613.395173,14.21598812);(649.2191187,1.321093667);(757.4374318,1.739655387);(757.4374318,3.091916723);(759.4530818,0.9250951878);(773.4323464,2.119607529);(775.4479964,8.145881837);(919.4902552,2.801270317);(935.4851698,0.9576072085);(937.5008199,3.956819641);(1081.543079,3.732644762);(1097.537993,6.908950225);(1099.553643,1.09884521);(1173.517652,1.396539195);(1243.595902,4.175021081);(1245.611552,1.298747724);(1259.590817,2.009372018);(1347.606861,2.562364637);(1405.648725,9.226287219) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (103.0395191,1.319265795);(133.0500838,1.270533103);(161.0449984,2.140346721);(179.0555631,3.480743648);(575.1823393,1.300194151);(587.1823393,1.367071812);(589.1979893,1.316208565);(593.3689583,2.15098332);(611.379523,4.942603405);(619.208554,1.157180953);(681.3850023,1.506659075);(751.2508128,1.589144156);(755.4217817,2.158133704);(773.4323464,3.963230304);(781.2613774,1.157180953);(827.2668568,2.665541741);(917.4746051,2.561505684);(935.4851698,3.124881755);(1121.537993,1.566801729);(1127.512172,2.512558373);(1137.532908,2.250750475);(1151.548558,1.370435889);(1167.543473,2.432849021);(1241.580252,9.738208474);(1259.590817,8.578559105);(1301.601381,2.104754227);(1317.596296,1.383915117);(1347.606861,1.829504605);(1391.633075,3.0759838);(1403.633075,17.70134184);(1421.64364,6.282928506) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (73.0289544,1.639649254);(133.0500838,1.797075631);(161.0449984,3.907737803);(177.039913,1.077941181);(179.0555631,7.014319285);(323.0978218,1.415169602);(431.3161349,1.101076504);(593.3689583,3.067485594);(593.3689583,2.120408446);(611.379523,8.153406015);(755.4217817,2.709757578);(755.4217817,1.503352915);(773.4323464,5.339286782);(845.4534757,2.146448695);(917.4746051,2.464852286);(935.4851698,2.905803812);(977.4957345,1.356140724);(1079.527429,2.564923184);(1169.559123,3.565854858);(1187.533302,1.520432995);(1241.580252,7.425415131);(1243.595902,1.420609194);(1259.590817,2.557616798);(1317.596296,1.458196165);(1329.596296,1.579806028);(1331.611946,3.959984383);(1333.627596,1.312428831);(1347.606861,1.155380879);(1389.617425,1.827506517);(1391.633075,3.61497307);(1403.633075,16.31695986) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,2.86966505);(73.0289544,1.389337007);(133.0500838,1.282819031);(161.0449984,2.283983289);(177.039913,1.747367062);(179.0555631,16.20321473);(339.0927364,2.217347924);(341.1083865,1.488950103);(489.3216142,1.227391046);(501.1455598,1.927027065);(593.3689583,1.332554474);(611.379523,20.08679629);(647.2034686,1.131433007);(651.3744376,1.21655144);(653.3900876,1.784324272);(751.2508128,1.22697797);(773.4323464,10.66652365);(809.2562921,1.131433007);(935.4851698,5.876153867);(1095.522343,2.266818924);(1097.537993,1.522169902);(1137.532908,1.269043619);(1241.580252,1.652908083);(1257.575167,1.42394388);(1299.585731,2.130860345);(1301.601381,4.343971953);(1329.596296,1.323717483);(1331.611946,1.962195129);(1389.617425,1.903792819);(1391.633075,1.351177737);(1403.633075,1.759549846) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Bell pepper (Capsicum annuum, mild varieties) | Vegetables, Fruit vegetables | Publications | Show | |
| Paprika | Herbs and Spices | 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