Structure Database (LMSD)

Systematic Name
3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA
Synonyms
LM ID
LMST01010216
Formula
C48H78N7O21P3S
Exact Mass
Calculate m/z
1213.418444
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
AWLXQJGPNLCTLM-YFXOTMPNSA-N
InChi (Click to copy)
InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,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])C[C@@H]2O)[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

Other Databases

HMDB ID
HMDB06891
CHEBI ID
27379
PubChem CID
44263311
SwissLipids ID
SLM:000399873

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 7
Aromatic Rings 2
Rotatable Bonds 26
Van der Waals Molecular Volume 1049.11
Topological Polar Surface Area 443.46
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 28
logP 6.36
Molar Refractivity 289.16

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Created at
-
Updated at
13th Sep 2021