Structure Database (LMSD)
Common Name
Bombycosterol
Systematic Name
Cholesta-7,14-diene-3β,5α,6α,20,25-pentaol
Synonyms
LM ID
LMST01010437
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of Bombycosterol
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
Bombyx mori
(#7091)
Insecta
(#50557)
An Unusual Ecdysteroid, (20S)-Cholesta-7,14-diene-3beta,5a,6a,20,25-pentaol (Bombycosterol) from the Ovaries of the Silkworm, Bornbyx mori,
Chem Commun, 1995
Chem Commun, 1995
DOI:
10.1039/C39850000010
String Representations
InChiKey (Click to copy)
SPQADBMKWOFZEK-XWTZGSRKSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-23(2,30)11-6-12-26(5,31)21-8-7-19-18-15-22(29)27(32)16-17(28)9-14-25(27,4)20(18)10-13-24(19,21)3/h7,15,17,20-22,28-32H,6,8-14,16H2,1-5H3/t17-,20-,21-,22-,24-,25+,26-,27-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C[C@]2(O)[C@@H](O)C=C3[C@@](CC[C@]4(C3=CC[C@]4([H])[C@](O)(C)CCCC(O)(C)C)C)([H])[C@]21C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
464.89
Topological Polar Surface Area
101.15
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
5
logP
5.06
Molar Refractivity
127.36
Admin
Created at
1st Dec 2020
Updated at
1st Dec 2020