LIPID MAPS

Structure Database (LMSD)

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Systematic Name

1α-acetoxy-ergosta-5,24(28)-dien-3β,11α-diol

Synonyms

LM ID

LMST01031262

Formula

C₃₀H₄₈O₄

Exact Mass

Calculate m/z

472.35526

Sum Composition

ST 30:3;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lobophytum crassum (#328265)

Anthozoa (#6101)

Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022

Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)

SWEORKIKYRCFFJ-JJSPWGGWSA-N

InChi (Click to copy)

InChI=1S/C30H48O4/c1-17(2)18(3)8-9-19(4)24-12-13-25-23-11-10-21-14-22(32)15-27(34-20(5)31)30(21,7)28(23)26(33)16-29(24,25)6/h10,17,19,22-28,32-33H,3,8-9,11-16H2,1-2,4-7H3/t19-,22-,23+,24-,25+,26-,27+,28-,29-,30-/m1/s1

SMILES (Click to copy)

[C@@H]1(OC(=O)C)[C@]2(C)[C@@]3([H])[C@H](O)C[C@]4(C)[C@@]([H])([C@H](C)CCC(=C)C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

PubChem CID

163113688

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 505.36

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.93

Molar Refractivity 137.44

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Created at

7th Feb 2022

Updated at