LIPID MAPS

Structure Database (LMSD)

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Common Name

3beta,5alpha,6beta,24R-Tetrahydroxycholestan-(25R)26-oyl CoA

Systematic Name

3β,5α,6β,24R-Tetrahydroxycholestan-(25R)26-oyl CoA

Synonyms

LM ID

LMST04030244

Formula

C₄₈H₈₀N₇O₂₁P₃S

Exact Mass

Calculate m/z

1215.434094

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)

PJJHUKDTGITXML-MFOUGJSISA-N

InChi (Click to copy)

InChI=1S/C48H80N7O21P3S/c1-25(29-8-9-30-28-19-34(58)48(64)20-27(56)11-15-47(48,6)31(28)12-14-46(29,30)5)7-10-32(57)26(2)44(63)80-18-17-50-35(59)13-16-51-42(62)39(61)45(3,4)22-73-79(70,71)76-78(68,69)72-21-33-38(75-77(65,66)67)37(60)43(74-33)55-24-54-36-40(49)52-23-53-41(36)55/h23-34,37-39,43,56-58,60-61,64H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t25-,26-,27+,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,43-,46-,47-,48+/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])CC[C@@H](O)[C@@H](C)C(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]