LIPID MAPS

Structure Database (LMSD)

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Common Name

Verrucorosterone

Systematic Name

3β-acetoxy-22S,25-trihydroxy-cholest-5,22E-dien-24-one

Synonyms

LM ID

LMST01010502

Formula

C₂₉H₄₄O₅

Exact Mass

Calculate m/z

472.318875

Sum Composition

ST 29:4;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Verrucella (#361134)

Anthozoa (#6101)

Cytotoxic steroids from the Vietnamese gorgonian Verrucella corona.,
Steroids, 2018

Pubmed ID: 30018002

String Representations

InChiKey (Click to copy)

XTMVHQSXMHCTEB-FEAGAVQSSA-N

InChi (Click to copy)

InChI=1S/C29H44O5/c1-18(30)34-20-11-14-27(4)19(17-20)7-8-21-22-9-10-24(28(22,5)15-12-23(21)27)29(6,33)16-13-25(31)26(2,3)32/h7,13,16,20-24,32-33H,8-12,14-15,17H2,1-6H3/b16-13+/t20-,21-,22-,23-,24-,27-,28-,29-/m0/s1

SMILES (Click to copy)

C1C[C@H](OC(C)=O)CC2=CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@](O)(/C=C/C(=O)C(O)(C)C)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

163115490

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 494.21

Topological Polar Surface Area 83.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 6.00

Molar Refractivity 133.35

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Created at

8th Feb 2022

Updated at