Mrv0541 08151207492D
25 24 0 0 0 0 999 V2000
-3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 3.5724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4125 0.7145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8875 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 4.2868 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 2.1434 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
7 11 1 1 0 0 0
17 3 1 0 0 0 0
17 5 1 0 0 0 0
18 6 1 0 0 0 0
8 18 1 6 0 0 0
19 1 1 0 0 0 0
20 2 1 0 0 0 0
21 4 1 0 0 0 0
22 12 1 0 0 0 0
22 13 1 0 0 0 0
22 14 2 0 0 0 0
22 19 1 0 0 0 0
23 15 1 0 0 0 0
23 16 2 0 0 0 0
23 20 1 0 0 0 0
23 21 1 0 0 0 0
7 24 1 1 0 0 0
8 25 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB002048
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC=O)OC=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H16O13P2/c9-5-17-3-8(18-6-10)4-21-23(15,16)20-2-7(11)1-19-22(12,13)14/h5-8,11H,1-4H2,(H,15,16)(H2,12,13,14)/t7-,8+/m0/s1
> <INCHI_KEY>
ZSPJCYNIVYENCI-JGVFFNPUSA-N
> <FORMULA>
C8H16O13P2
> <MOLECULAR_WEIGHT>
382.1524
> <EXACT_MASS>
382.006613622
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
29.345532830523126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis(formyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
-1.10
> <JCHEM_LOGP>
-2.2437689119999997
> <ALOGPS_LOGS>
-1.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402072854726705
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879766971247
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302641
> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999994
> <JCHEM_REFRACTIVITY>
68.32100000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis(formyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21656
> <GENERIC_NAME>
Phosphatidylglycerophosphate
$$$$