1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)

Catalog Number	ACM1246298134
CAS	1246298-13-4
Synonyms	18:1 LYSO PI
IUPAC Name	Azane;[(2R)-2-hydroxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate
Molecular Weight	615.7
Molecular Formula	C27H54NO12P
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O.N
InChI	InChI=1S/C27H51O12P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34;/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36);1H3/b10-9-;/t20-,22?,23-,24+,25-,26-,27;/m1./s1
InChI Key	QQBVWSNCJVSVJI-GYASMODCSA-N
Purity	99%+
Complexity	735
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	5
Exact Mass	615.33836316
Heavy Atom Count	41
Hydrogen Bond Acceptor Count	13
Hydrogen Bond Donor Count	8
Isomeric SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)O.N
Monoisotopic Mass	615.33836316
Physical State	Powder
Rotatable Bond Count	23
Storage Conditions	-20 °C
Topological Polar Surface Area	204 Ų

Knowledge & Learning Case Study Q&A

What is the Canonical SMILES representation of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Canonical SMILES: CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O.N

How many covalently-bonded units are present in 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Computed Properties Covalently-Bonded Unit Count: 2

What is the molecular formula of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Molecular Formula: C27H54NO12P

What is the IUPAC Name of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

IUPAC Name: azane;[2-hydroxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] (E)-octadec-9-enoate

What is the molecular weight of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Molecular Weight: 615.7g/mol

How many hydrogen bond acceptor count does 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt) have?

Computed Properties Hydrogen Bond Acceptor Count: 13

What is the InChI of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

InChI: InChI=1S/C27H51O12P.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34;/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36);1H3/b10-9+;

What is the Exact Mass of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Exact Mass: 615.33836316

How many heavy atoms are present in 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Computed Properties Heavy Atom Count: 41

What is the Isomeric SMILES representation of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt)?

Isomeric SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O.N

Our products and services are for research use only and cannot be used for any clinical purposes.

Online Inquiry

1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-myo-inositol) (ammonium salt) (1246298-13-4)

Send A Message