Structure Database (LMSD)
Common Name
3beta,5alpha,6beta,trihydroxycholestan-24-oyl CoA
Systematic Name
3β,5α,6β,trihydroxycholestan-24-oyl CoA
Synonyms
3D model of 3beta,5alpha,6beta,trihydroxycholestan-24-oyl CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
WRWBXZATSFAUGF-UJKOPXFNSA-N
InChi (Click to copy)
InChI=1S/C45H74N7O20P3S/c1-24(27-7-8-28-26-18-31(54)45(60)19-25(53)10-14-44(45,5)29(26)11-13-43(27,28)4)6-9-33(56)76-17-16-47-32(55)12-15-48-40(59)37(58)42(2,3)21-69-75(66,67)72-74(64,65)68-20-30-36(71-73(61,62)63)35(57)41(70-30)52-23-51-34-38(46)49-22-50-39(34)52/h22-31,35-37,41,53-54,57-58,60H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t24-,25+,26+,27-,28+,29+,30-,31-,35-,36-,37+,41-,43-,44-,45+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]3[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O3)N3C=NC4C(N)=NC=NC3=4)=O)=O)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates.,
J Steroid Biochem Mol Biol, 2020
J Steroid Biochem Mol Biol, 2020
Pubmed ID:
33246156
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
7
Aromatic Rings
2
Rotatable Bonds
24
Van der Waals Molecular Volume
991.06
Topological Polar Surface Area
426.39
Hydrogen Bond Donors
12
Hydrogen Bond Acceptors
27
logP
6.30
Molar Refractivity
275.05
Admin
Created at
26th Jan 2021
Updated at
26th Jan 2021