LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β-Hydroxy-24-norchol-5-en-23-oic acid

Synonyms

LM ID

LMST04060032

Formula

C₂₃H₃₆O₃

Exact Mass

Calculate m/z

360.266445

Sum Composition

ST 23:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Euryspongia (#2636866)

Demospongiae (#6042)

Isolation and absolute configuration of new bioactive marine steroids from Euryspongia n. sp.,
Steroids, 2005

Pubmed ID: 16081116

String Representations

InChiKey (Click to copy)

XAFQBISUIKGUJZ-IRJIZISJSA-N

InChi (Click to copy)

InChI=1S/C23H36O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h4,14,16-20,24H,5-13H2,1-3H3,(H,25,26)/t14-,16+,17+,18-,19+,20+,22+,23-/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

11574067

Calculated Physicochemical Properties

Heavy Atoms 26

Rings 4

Aromatic Rings

Rotatable Bonds 3

Van der Waals Molecular Volume 378.11

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 5.32

Molar Refractivity 103.13

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Created at

28th Jan 2022

Updated at