precursor

Showing entry for Phaseoloside D

Identification

PhytoHub ID
PHUB000184
Name
Phaseoloside D
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
1381.516
Monoisotopic Mass
1380.656156569
Chemical Formula
C65H104O31
IUPAC Name
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid
InChI Key
CVMFAOXHGIFMQV-BVXNWBLKSA-N
InChI Identifier
InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,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+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1
SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.88e+00 g/l
LogS (ALOGPS)
-2.87
LogP (ALOGPS)
0.39
Hydrogen Acceptors
31
Hydrogen Donors
18
Rotatable Bond Count
17
Polar Surface Area
491.9700000000002
Refractivity
321.63959999999986
Polarizability
143.90605977185194
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6855192304481084
pKa (strongest acidic)
3.3483467634822572
Number of Rings
11
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Terpene glycosides
Direct Parent Name
Diterpene glycosides
Alternative Parent Names
["Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Diterpenoids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Oligosaccharides", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrans", "Secondary alcohols", "Steroids and steroid derivatives"]
External Descriptor Annotations
["Triterpenoids (C30)", "diterpene glycoside"]
Substituent Names
["1-o-glucuronide", "Acetal", "Alcohol", "Aliphatic heteropolycyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Diterpene glycoside", "Diterpenoid", "Glucuronic acid or derivatives", "Glycosyl compound", "Hydrocarbon derivative", "Hydroxy acid", "Monocarboxylic acid or derivatives", "O-glucuronide", "O-glycosyl compound", "Oligosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Pyran", "Secondary alcohol", "Steroid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01oy-0145923521-203bcaf6227ed60c6eab2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r7-0121912310-cab586ecd5654433f7d82016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0213912200-bb6331f804e24c12eb472016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01tj-2629513411-0a484681e9c2f3388bbc2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03ds-1906714211-24644e10c24bbcc4e8462016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-4700913100-f301c08bd8583e386f772016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01q9-0029101100-537b768a1b01f3dd63b62021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015j-0249426100-665ffb0e939d0f3b96f12021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-2954000000-bc9610ec79dfe15bb4682021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-e7ad2e505634b0ca5da22021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00or-3039130111-0c3e62c12b28430b720a2021-10-21View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-3204095300-0426be7bc8760d1736d62021-10-21View Spectrum

Food Sources

NameGroup
Common beanPulses and beans PublicationsShow

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

Back