Structure Database (LMSD)
Systematic Name
3β-hydroxy-26-norcampest-5-en-25-oic acid
Synonyms
LM ID
LMST04020042
Formula
Exact Mass
Calculate m/z
402.313395
Sum Composition
Status
Active
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Steroids, 2005
Pubmed ID:
16081116
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
Other Databases
PubChem CID
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