Structure Database (LMSD)

Systematic Name
2α,3β,19α,24-tetrahydroxyolean-12-en-28-oic acid 28-O-β-d-glucopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMPR0106150046
Status
Active
Exact Mass
Calculate m/z
828.45074
Formula
C42H68O16
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
PNGORLULBDXVJU-FGOAGTCBSA-N
InChi (Click to copy)
InChI=1S/C42H68O16/c1-37(2)11-13-42(36(54)58-35-31(29(50)27(48)22(17-44)56-35)57-34-30(51)28(49)26(47)21(16-43)55-34)14-12-40(5)19(25(42)33(37)53)7-8-24-38(3)15-20(46)32(52)39(4,18-45)23(38)9-10-41(24,40)6/h7,20-35,43-53H,8-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,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)CCC(C)(C)[C@@H](O)[C@@]5([H])C4=CC[C@]3([H])[C@@]12C

References

Reference
Four new triterpene glucosides from Salacia cochinchinensis Lour
Nat Prod Res 2020
DOI: 10.1080/14786419.2020.1830393
PMID: 33043693

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

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

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Created at
15th Oct 2020
Updated at
15th Oct 2020