LIPID MAPS

Structure Database (LMSD)

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Common Name

Isodecortinol

Systematic Name

stigmasta-5,25-dien-3β,7β-diol

Synonyms

LM ID

LMST01040285

Formula

C₂₉H₄₈O₂

Exact Mass

Calculate m/z

428.36543

Sum Composition

ST 29:2;O2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Codium decorticatum (#414126)

Ulvophyceae (#33103)

Sterols from marine green alga Codium decorticatum,
Phytochemistry, 1993

DOI: 10.1016/0031-9422(93)85047-U

String Representations

InChiKey (Click to copy)

MNIVAEKDEDQBEP-PZHNMUJHSA-N

InChi (Click to copy)

InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17,19-20,22-27,30-31H,2,7-16H2,1,3-6H3/t19-,20-,22+,23-,24+,25+,26+,27+,28+,29-/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

162890248

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 473.12

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 7.49

Molar Refractivity 130.61

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Created at

28th Jan 2022

Updated at