Ins-1-P-Cer(t18:0/2-OH-26:0) (Q27123885)

(2S,3S,4S)-3,4-Dihydroxy-2-{[(2S)-2-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate (English)

6 October 2016

chemical formula

C₅₀H₁₀₀NO₁₃P

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(C(=NC(COP(O)(=O)OC1(C(C(C(C(C1(O)[H])(O)[H])(O)[H])(O)[H])(O)[H])[H])(C(C(CCCCCCCCCCCCCC)(O)[H])(O)[H])[H])O)(O)[H]

1 reference

Ins-1-P-Cer(t18:0/2-OH-26:0) (English)

6 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@@](C(=N[C@@](COP(O)(=O)O[C@]1([C@@]([C@]([C@@]([C@]([C@]1(O)[H])(O)[H])(O)[H])(O)[H])(O)[H])[H])([C@@]([C@](CCCCCCCCCCCCCC)(O)[H])(O)[H])[H])O)(O)[H]

1 reference

Ins-1-P-Cer(t18:0/2-OH-26:0) (English)

InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/t40-,41-,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1

6 October 2016

Identifiers

InChI

1 reference

Ins-1-P-Cer(t18:0/2-OH-26:0) (English)

PMXMKGYRVPAIJJ-CDDTYIOUSA-N

6 October 2016

InChIKey

2 references

Ins-1-P-Cer(t18:0/2-OH-26:0) (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(2S,3S,4S)-3,4-Dihydroxy-2-{[(2S)-2-hydroxyhexacosanoyl]amino}octadecyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl hydrogen phosphate (English)

6 October 2016

ChEBI ID

53004

mapping relation type

1 reference