LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

2α,3β,19,24-tetrahydroxyursan-12-en-28-oic acid 28-O-β-d-glucopyranosyl-(1-2)-β-d-glucopyranoside

Synonyms

LM ID

LMPR0106180027

Formula

C₄₂H₆₈O₁₆

Exact Mass

Calculate m/z

828.45074

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RSNOJNCMDSVLCU-FQUJIUFDSA-N

InChi (Click to copy)

InChI=1S/C42H68O16/c1-19-9-12-42(36(53)58-35-31(29(50)27(48)23(17-44)56-35)57-34-30(51)28(49)26(47)22(16-43)55-34)14-13-39(4)20(32(42)41(19,6)54)7-8-25-37(2)15-21(46)33(52)38(3,18-45)24(37)10-11-40(25,39)5/h7,19,21-35,43-52,54H,8-18H2,1-6H3/t19-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35+,37+,38-,39-,40-,41-,42+/m1/s1

SMILES (Click to copy)

C1[C@@H](O)[C@H](O)[C@@](CO)(C)[C@]2([H])CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@H](O[C@H]7[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O7)[C@@H](O)[C@H](O)[C@@H](CO)O6)CC[C@@H](C)[C@](O)(C)[C@@]5([H])C4=CC[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Salacia cf. cochinchinensis MR-2013 (#1341829)

Magnoliopsida (#3398)

Four new triterpene glucosides from Salacia cochinchinensis Lour.,
Nat Prod Res, 2020

Pubmed ID: 33043693

Other Databases

PubChem CID

171118554

Calculated Physicochemical Properties

Heavy Atoms 58

Rings 7

Aromatic Rings 0

Rotatable Bonds 8

Van der Waals Molecular Volume 784.00

Topological Polar Surface Area 280.66

Hydrogen Bond Donors 11

Hydrogen Bond Acceptors 16

logP 3.81

Molar Refractivity 209.86

Admin

Created at

15th Oct 2020

Updated at