(Q27103895)

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

5 October 2016

chemical formula

C₄₀H₈₆NO₇P₂S⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCCCCCCCCCCP(=O)(O)OC(COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC

1 reference

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

5 October 2016

isomeric SMILES

CCCCCCCCCCCCCCCCP(=O)(O)O[C@@H](COP(=O)(O)OCC[N+](C)(C)C)CSCCCCCCCCCCCCCCCC

1 reference

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

InChI=1S/C40H85NO7P2S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49(42,43)48-40(38-47-50(44,45)46-35-34-41(3,4)5)39-51-37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H-,42,43,44,45)/p+1/t40-/m0/s1

5 October 2016

Identifiers

InChI

1 reference

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

QPCQVOLQSLKQHW-FAIXQHPJSA-O

5 October 2016

InChIKey

2 references

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(7S)-7-[(Hexadecylsulfanyl)methyl]-4,9-dihydroxy-N,N,N-trimethyl-3,5,8-trioxa-4,9-diphosphapentacosan-1-aminiumato(2-) 4,9-dioxide (English)

5 October 2016

1 reference

1-Hexadecylthio-1-deoxy-2-hexadecylphosphono-sn-glycero-3-phosphocholine (English)

5 October 2016

ChEBI ID

28781

mapping relation type

1 reference