LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β-hydroxyergosta-4,24(28)-diene-6-one

Synonyms

LM ID

LMST01031244

Formula

C₂₈H₄₄O₂

Exact Mass

Calculate m/z

412.33413

Sum Composition

ST 28:3;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sinularia conferta (#668401)

Anthozoa (#6101)

Cytotoxic Steroids from the Vietnamese Soft Coral Sinularia conferta.,
Chem Pharm Bull (Tokyo), 2017

Pubmed ID: 28077809

String Representations

InChiKey (Click to copy)

PGHGVYMWJFFGAE-ZCHWLGCVSA-N

InChi (Click to copy)

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17,19-24,29H,3,7-14,16H2,1-2,4-6H3/t19-,20+,21+,22-,23+,24+,27-,28-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC(=O)C2=C[C@@H](O)C1

Other Databases

PubChem CID

163156370

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 453.18

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 7.02

Molar Refractivity 124.48

Admin

Created at

7th Feb 2022

Updated at