precursor
Showing entry for Trigonelloside C
Identification
- PhytoHub ID
- PHUB000019
- Name
- Trigonelloside C
- Synonyms
- Asparasaponin I
- CAS Number
- Not Available
- Average Mass
- 1049.211
- Monoisotopic Mass
- 1048.545424345
- Chemical Formula
- C51H84O22
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-16-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- InChI Key
- LVTJOONKWUXEFR-YFQJTNJMSA-N
- InChI Identifier
InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21-,22-,23-,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+/m0/s1
- SMILES
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 8.96e-01 g/l
- LogS (ALOGPS)
- -3.07
- LogP (ALOGPS)
- -0.22
- Hydrogen Acceptors
- 22
- Hydrogen Donors
- 13
- Rotatable Bond Count
- 14
- Polar Surface Area
- 346.0600000000001
- Refractivity
- 250.3418000000001
- Polarizability
- 111.45357802935351
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.676505485365176
- pKa (strongest acidic)
- 11.505555253225195
External Links
- ChEBI
- 9718
- PubChem
- 441899
- Chemistry Dashboard
- DTXSID50331659
- MetaboLights
- MTBLC9718
Taxonomy
- Family
- Terpenoids
- Class
- Triterpenoids
- Sub-class
- Saponins
Spectra
No spectra information available
Food Sources
Name | Group | |||
---|---|---|---|---|
Fenugreek | Herbs and Spices | Publications | Show |
Metabolism
No metabolism information available