LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Systematic Name

3β-hydroxy-4α,14α-dimethyl-5α-ergosta-8,24(28)-dien-7,11-dione

Synonyms

LM ID

LMST01031395

Formula

C₃₀H₄₆O₃

Exact Mass

Calculate m/z

454.344696

Sum Composition

ST 30:4;O3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Euphorbia chamaesyce (#1046441)

Magnoliopsida (#3398)

Obtusifoliol and related steroids from the whole herb of Euphorbia chamaesyce,
Phytochemistry, 1999

DOI: 10.1016/S0031-9422(99)00041-2

String Representations

InChiKey (Click to copy)

XIWAXCVYESPHGW-CVKDLIDTSA-N

InChi (Click to copy)

InChI=1S/C30H46O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-23,31H,3,9-16H2,1-2,4-8H3/t19-,20+,21-,22+,23+,28+,29+,30-/m1/s1

SMILES (Click to copy)

C1[C@H](O)[C@@H](C)[C@]2([H])CC(=O)C3[C@@]4(CC[C@]([H])([C@H](C)CCC(=C)C(C)C)[C@@]4(C)CC(=O)C=3[C@@]2(C)C1)C

Other Databases

PubChem CID

15478800

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 493.93

Topological Polar Surface Area 54.37

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 6.98

Molar Refractivity 134.10

Admin

Created at

20th Oct 2026

Updated at