1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt

• CAS: 108392-02-5
• Catalog Number: ACM108392025
• Category: Other Products
• Molecular Weight: 724
• Molecular Formula: C39H73NaO8P
• Synonyms: DOPA
• Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]
• InChI: InChI=1S/C39H73O8P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44);/b19-17-,20-18-;/t37-;/m1./s1
• InChI Key: KHDHADSEKGCPKW-ZBFGHDQJSA-N
• Complexity: 838
• Covalently-Bonded Unit Count: 2
• Defined Atom Stereocenter Count: 1
• Exact Mass: 723.49407556
• Heavy Atom Count: 49
• Hydrogen Bond Acceptor Count: 8
• Hydrogen Bond Donor Count: 2
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Na]
• Monoisotopic Mass: 723.49407556
• Physical State: Solid
• Rotatable Bond Count: 38
• Storage Conditions: -20 °C
• Topological Polar Surface Area: 119 Ų

Custom Q&A

What is the Canonical SMILES representation of 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

The Canonical SMILES representation is CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC.[Na]

What is the CAS (Chemical Abstracts Service) number for 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

The CAS number is 108392-02-5

How many covalently-bonded units are present in the computed properties of 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

There are 2 covalently-bonded units.

What is the molecular weight of 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

The molecular weight is 724.0g/mol.

How many hydrogen bond acceptors are present in the computed properties of the compound?

There are 8 hydrogen bond acceptors.

What is the InChIKey for 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

The InChIKey is KHDHADSEKGCPKW-ZBFGHDQJSA-N

What are some of the synonyms for the compound?

Some synonyms include 18:1 PA, 1,2-Dioleoyl-sn-glycero-3-phosphate sodium salt, and SCHEMBL21434196.

How many heavy atoms are present in the computed properties of the compound?

There are 49 heavy atoms.

What is the topological polar surface area of 1,2-Di[cis-9-Octadecenoyl]-SN-glycero-3-phosphate sodium salt?

The topological polar surface area is 119.