Structure Database (LMSD)

H H HO HO O HO HO P O O H OH H H HO OH H P O O N H O O N H S O OH N O N N NH 2 H N P O O O
Systematic Name
3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA
Synonyms
LM ID
LMST01010219
Formula
C48H78N7O20P3S
Exact Mass
Calculate m/z
1197.423529
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
QWTJBRPOHKIMDT-MVFHLHSISA-N
InChi (Click to copy)
InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
O=C(C(C)C(=O)CC[C@](C)([H])[C@]1([H])[C@]2(C)[C@@]([H])(CC1)[C@@]1([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC2)[H])SCCNC(=O)CCNC([C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O1)N1C=NC2C(N)=NC=NC1=2)=O

References

Other Databases

HMDB ID
HMDB06896
CHEBI ID
28533
PubChem CID
44263314

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 7
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 1040.32
Topological Polar Surface Area 423.23
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 27
logP 7.10
Molar Refractivity 287.25

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Created at
-
Updated at
13th Sep 2021