LIPID MAPS

Structure Database (LMSD)

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Common Name

Verrucorosteroid D

Systematic Name

24-nor-furost-5-en-3β,23S-diol

Synonyms

LM ID

LMST01070025

Formula

C₂₆H₄₂O₃

Exact Mass

Calculate m/z

402.313395

Sum Composition

ST 26:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

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)

GXEGLKFHCXONNK-SAANOWOMSA-N

InChi (Click to copy)

InChI=1S/C26H42O3/c1-14(2)23(28)24-15(3)22-21(29-24)13-20-18-7-6-16-12-17(27)8-10-25(16,4)19(18)9-11-26(20,22)5/h6,14-15,17-24,27-28H,7-13H2,1-5H3/t15-,17-,18+,19-,20-,21-,22-,23-,24+,25-,26-/m0/s1

SMILES (Click to copy)

C1C[C@H](O)CC2=CC[C@@]3([H])[C@]4([H])C[C@@H]5O[C@@]([H])([C@@H](O)C(C)C)[C@@H](C)[C@]5([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID

163109168

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 5

Aromatic Rings

Rotatable Bonds 2

Van der Waals Molecular Volume 420.29

Topological Polar Surface Area 51.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 6.10

Molar Refractivity 117.30

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Created at

8th Feb 2022

Updated at