Structure #1
Mrv0541 02241206282D
18 17 0 0 0 0 999 V2000
-4.8908 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1763 0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6039 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 15 1 0 0 0 0
13 18 2 0 0 0 0
14 18 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
M CHG 1 10 1
M END
> <DATABASE_ID>
M2MDB000551
> <DATABASE_NAME>
M2MDB
> <SMILES>
C[N+](C)(C)CCOP(O)(=O)OCC(CO)OC=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H20NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(6-11)15-8-12/h8-9,11H,4-7H2,1-3H3/p+1
> <INCHI_KEY>
WOBXACRJIURDTO-UHFFFAOYSA-O
> <FORMULA>
C9H21NO7P
> <MOLECULAR_WEIGHT>
286.2393
> <EXACT_MASS>
286.105563543
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
26.933196369911713
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-(formyloxy)-3-hydroxypropoxy][2-(trimethylazaniumyl)ethoxy]phosphinic acid
> <ALOGPS_LOGP>
-2.28
> <JCHEM_LOGP>
-5.3358847231384114
> <ALOGPS_LOGS>
-2.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.579761911929722
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550633573025026
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9835377822086526
> <JCHEM_POLAR_SURFACE_AREA>
102.29
> <JCHEM_REFRACTIVITY>
74.465
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(formyloxy)-3-hydroxypropoxy(2-(trimethylammonio)ethoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB04005
> <GENERIC_NAME>
2-Acylglycerophosphocholine
$$$$