LIPID MAPS

Structure Database (LMSD)

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Common Name

3beta-Hydroxy-7-oxochol-5-en-24-oyl-CoA

Systematic Name

3β-Hydroxy-7-oxochol-5-en-24-oyl-CoA

Synonyms

LM ID

LMST01010461

Formula

C₄₅H₇₀N₇O₁₉P₃S

Exact Mass

Calculate m/z

1137.366014

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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

Pubmed ID: 33246156

DOI: 10.1016/j.jsbmb.2020.105794

String Representations

InChiKey (Click to copy)

HEPNPBUPTRNGJT-ILFWFKRZSA-N

InChi (Click to copy)

InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h19,22-24,26-29,31,34,36-38,42,53,57-58H,6-18,20-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,26+,27-,28+,29+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1

SMILES (Click to copy)

[C@]12(C(=O)C=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@]([C@@H](CCC(=O)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)C)([H])CC[C@@]21[H])[H]