LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(23S,25R)-12α,17α,23-trihydroxyspirost-5-en-3β-yl O-α-L-rhamnopyranosyl-(1-2)-β-D-glucopyranoside

Synonyms

LM ID

LMST01080060

Formula

C₃₉H₆₂O₁₅

Exact Mass

Calculate m/z

770.408875

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KEWAHQWVFSGTLJ-ZWLDLXBBSA-N

InChi (Click to copy)

InChI=1S/C39H62O15/c1-16-10-26(42)39(49-15-16)18(3)38(48)27(54-39)13-23-21-7-6-19-11-20(8-9-36(19,4)22(21)12-25(41)37(23,38)5)51-35-33(31(46)29(44)24(14-40)52-35)53-34-32(47)30(45)28(43)17(2)50-34/h6,16-18,20-35,40-48H,7-15H2,1-5H3/t16-,17+,18+,20+,21-,22+,23+,24-,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37-,38-,39+/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)[C@@H](O)[C@H](O)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@]3([C@H](C)[C@]4(OC[C@H](C)C[C@H]4O)O[C@H]3C[C@@]21[H])O)[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Dioscorea (#4672)

Magnoliopsida (#3398)

The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

DOI: 10.1007/s11418-006-0126-3

Other Databases

PubChem CID

52931456

Calculated Physicochemical Properties

Heavy Atoms 54

Rings 8

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 713.59

Topological Polar Surface Area 245.73

Hydrogen Bond Donors 9

Hydrogen Bond Acceptors 15

logP 4.60

Molar Refractivity 194.97

Admin

Created at

Updated at

2nd Sep 2021