Structure Database (LMSD)

Systematic Name
3a,7a,12a-Trihydroxy-5b-cholest-24-enoyl-CoA
Synonyms
LM ID
LMST01010217
Formula
C48H78N7O20P3S
Exact Mass
Calculate m/z
1197.423529
Status
Active
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)
QVDPWQVOSKJUES-ZUFVNLPESA-N
InChi (Click to copy)
InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38?,39+,40+,44-,47+,48-/m1/s1
SMILES (Click to copy)
[H][C@@](C(COP(O)(OP(O)(=O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=NC2C(=NC=NC1=2)N)O)OP(O)(O)=O)=O)(C)C)(C(=O)NCCC(=O)NCCSC(/C(/C)=C/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])=O)O

Other Databases

HMDB ID
HMDB06889
PubChem CID
44263312

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 7
Aromatic Rings 2
Rotatable Bonds 25
Van der Waals Molecular Volume 1040.32
Topological Polar Surface Area 426.39
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 24
logP 7.10
Molar Refractivity 288.74

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Created at
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Updated at
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