Structure Database (LMSD)

Systematic Name
2α,3β,24-trihydroxyolean-12-en-28-oic acid 28-O-β-d-glucopyranosyl-(1-2)-β-d-glucopyranoside
Synonyms
LM ID
LMPR0106150045
Status
Active
Exact Mass
Calculate m/z
812.455825
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
LJQIHQMJTOBXBU-ABTLAUNOSA-N
InChi (Click to copy)
InChI=1S/C42H68O15/c1-37(2)11-13-42(36(53)57-35-32(30(50)28(48)24(18-44)55-35)56-34-31(51)29(49)27(47)23(17-43)54-34)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(52)39(4,19-45)25(38)9-10-41(26,40)6/h7,21-35,43-52H,8-19H2,1-6H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35-,38-,39+,40+,41+,42-/m0/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[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

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 7
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 775.21
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 4.55
Molar Refractivity 207.95

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