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
346.06000000000006
Refractivity
250.3417999999999
Polarizability
113.0030891130381
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.676505485365176
pKa (strongest acidic)
11.505555253225195
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Saponins

Spectra

No spectra information available

Food Sources

NameGroup
FenugreekHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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