LIPID MAPS

Structure Database (LMSD)

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Common Name

Bendigole C

Systematic Name

12α,21-dihydroxy-3-oxochola-1,4-dien-24-oic Acid

Synonyms

LM ID

LMST04010458

Formula

C₂₄H₃₄O₅

Exact Mass

Calculate m/z

402.240625

Sum Composition

ST 24:4;O5

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Gordonia australis (#339863)

Actinomycetes (#1760)

Bendigoles A approximately C, new steroids from Gordonia australis Acta 2299.,
J Antibiot (Tokyo), 2008

Pubmed ID: 18667783

String Representations

InChiKey (Click to copy)

RMTYVTYZDACRDT-NQXBHSDSSA-N

InChi (Click to copy)

InChI=1S/C24H34O5/c1-13(20(26)12-22(28)29)17-6-7-18-16-5-4-14-10-15(25)8-9-23(14,2)19(16)11-21(27)24(17,18)3/h8-10,13,16-21,26-27H,4-7,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18-,19-,20?,21-,23-,24+/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CC(O)=O)CC[C@@]4([H])[C@]3([H])CCC2=CC(=O)C=1

Other Databases

PubChem CID

24938794

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 407.71

Topological Polar Surface Area 94.83

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 3.93

Molar Refractivity 109.94

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Created at

14th Dec 2020

Updated at