Cas no 222403-68-1 (N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine)
222403-68-1 structure
Product Name:N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine
CAS No:222403-68-1
MF:C45H89N2O6P
MW:785.171735525131
CID:6643861
PubChem ID:52931203
Update Time:2024-03-02
N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine Chemical and Physical Properties
Names and Identifiers
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- N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine
- (2S,3R,4E)-2-[(13Z)-docos-13-enoylamino]-3-hydroxyoctadec-4-en-1-yl 2-(trimethylazaniumyl)ethyl phosphate
- CHEBI:74533
- SPH(d18:1/22:1(13Z))
- N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholin
- Q27144712
- C22:1 Sphingomyelin
- SM(d18:1/22:1(13Z))
- LMSP03010072
- N-[(13Z)-docosenoyl]sphing-4-enine-1-phosphocholine
- SM(d18:1/22:1)
- Sphingomyelin (d18:1/11:1(13Z))
- Sphingomyelin (d18:1/22:1(13Z))
-
- Inchi： 1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1
- InChI Key： VBFKEZGCUWHGSK-ADSSWVSQSA-N
- SMILES： P(=O)([O-])(OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)OCC[N+](C)(C)C
Computed Properties
- Exact Mass: 784.64582556g/mol
- Monoisotopic Mass: 784.64582556g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 54
- Rotatable Bond Count: 41
- Complexity: 929
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 14.6
- Topological Polar Surface Area: 108?2
N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine Related Literature
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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