CAS
992-62-1 Purity
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992-62-1 Purity
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1-Docosahexaenoin-2-oleoyl 3-phosphocholine
CAS
99265-02-8
Catalog Number
ACM99265028
Category
Other Products
Molecular Weight
832.14
Molecular Formula
C48H82NO8P
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Specification
Synonyms
[R-(all-Z)]-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxo-9-octadecenyl)oxy]-3,5,9-trioxa-4-phosphahentriaconta-13,16,19,22,25,28-hexaen-1-aminium Inner Salt 4-Oxide;
IUPAC Name
1,2-bis(2-methylphenyl)acenaphthylene-1,2-diol
SMILES
CC1=CC=CC=C1C2(C3=CC=CC4=C3C(=CC=C4)C2(C5=CC=CC=C5C)O)O
InChI Key
GWOCXNRRZOGZJA-UHFFFAOYSA-N
Exact Mass
831.57800
What is the molecular formula of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The molecular formula is C48H82NO8P.
What is the IUPAC name of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The IUPAC name is [(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the computed InChI of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The computed InChI is InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,28,30,34,36,46H,6-7,9,11-13,15,17-19,23,27,29,31-33,35,37-45H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,26-21-,30-28-,36-34-/t46-/m1/s1.
What is the canonical SMILES of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The canonical SMILES is CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C).
What is the molecular weight of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The molecular weight is 832.1 g/mol.
What is the Lipid Maps ID of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The Lipid Maps ID is LMGP01012108.
What is the XLogP3-AA value of 1-Docosahexaenoin-2-oleoyl 3-phosphocholine?
The XLogP3-AA value is 12.7.
How many hydrogen bond donor counts does 1-Docosahexaenoin-2-oleoyl 3-phosphocholine have?
1-Docosahexaenoin-2-oleoyl 3-phosphocholine has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does 1-Docosahexaenoin-2-oleoyl 3-phosphocholine have?
1-Docosahexaenoin-2-oleoyl 3-phosphocholine has 8 hydrogen bond acceptor counts.
How many rotatable bond counts does 1-Docosahexaenoin-2-oleoyl 3-phosphocholine have?
1-Docosahexaenoin-2-oleoyl 3-phosphocholine has 41 rotatable bond counts.
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