LIPID MAPS

Structure Database (LMSD)

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Common Name

3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA

Systematic Name

3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}

Synonyms

3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A

LM ID

LMST04030228

Formula

C₄₈H₈₀N₇O₂₁P₃S

Exact Mass

Calculate m/z

1215.434094

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PXHZOQNODUPJKC-YZBUYOTGSA-N

InChi (Click to copy)

InChI=1S/C48H80N7O21P3S/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/h22-34,36,38-40,44,56-59,61-62H,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+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1

SMILES (Click to copy)

[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(C(C(O)CC[C@@]([H])(C)[C@@]2([H])CC[C@]3([H])[C@]2(C)[C@@H](O)C[C@@]2([H])[C@@]3([H])[C@H](O)C[C@@]3([H])[C@]2(C)CC[C@@H](O)C3)C)=O)C)O1)N1C=NC2C(N)=NC=NC1=2