LIPID MAPS

Structure Database (LMSD)

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Systematic Name

7α,24R-Dihydroxy-3-oxocholest-4-en-(25R)26-oyl-CoA

Synonyms

LM ID

LMST04030256

Formula

C₄₈H₇₆N₇O₂₀P₃S

Exact Mass

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1195.407879

Status

Curated

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Classification

Reactions

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References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Identification of 7α,24-dihydroxy-3-oxocholest-4-en-26-oic and 7α,25-dihydroxy-3-oxocholest-4-en-26-oic acids in human cerebrospinal fluid and plasma.,
Biochimie, 2018

Pubmed ID: 29960034

DOI: 10.1016/j.biochi.2018.06.020

String Representations

InChiKey (Click to copy)

IPIPDCALAORYQI-RBHDQGRHSA-N

InChi (Click to copy)

InChI=1S/C48H76N7O20P3S/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/h19,23-26,29-34,36,38-40,44,57-58,60-61H,7-18,20-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1

SMILES (Click to copy)

[C@]12([C@H](O)CC3=CC(=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]