Structure Database (LMSD)

Systematic Name
3β-hydroxy-26-norcampest-5-en-25-oic acid
Synonyms
LM ID
LMST04020042
Status
Active
Exact Mass
Calculate m/z
402.313395
Formula
C26H42O3
Abbrev
ST 26:2;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C26 bile acids, alcohols, and derivatives [ST0402]

String Representations

InChiKey (Click to copy)
VVAOLEXIZKGWNQ-SHYXNPHQSA-N
InChi (Click to copy)
InChI=1S/C26H42O3/c1-16(5-6-17(2)24(28)29)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,3)23(20)12-14-26(21,22)4/h7,16-17,19-23,27H,5-6,8-15H2,1-4H3,(H,28,29)/t16-,17-,19+,20+,21-,22+,23+,25+,26-/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](C)C(=O)O)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

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

Other Databases

PubChem CID
11611084

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 430.01
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.35
Molar Refractivity 116.91

Admin

Created at
28th Jan 2022
Updated at
28th Jan 2022