IGP
Mrv0541 02231217282D
21 22 0 0 0 0 999 V2000
-1.4809 -0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -0.1139 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.6243 -0.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4973 -0.8284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3223 0.6006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 0.2986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7664 1.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 -0.1139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0519 -0.9389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9682 0.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6712 -0.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5557 1.2906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 0.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 0.5906 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5576 -0.4059 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
7 20 1 6 0 0 0
9 10 1 6 0 0 0
9 11 1 0 0 0 0
9 21 1 1 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001007
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)C1=CNC2=C1C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/t10-,11+/m1/s1
> <INCHI_KEY>
NQEQTYPJSIEPHW-MNOVXSKESA-N
> <FORMULA>
C11H14NO6P
> <MOLECULAR_WEIGHT>
287.2057
> <EXACT_MASS>
287.055873697
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
25.406399582951295
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(2R,3S)-2,3-dihydroxy-3-(1H-indol-3-yl)propoxy]phosphonic acid
> <ALOGPS_LOGP>
-0.21
> <JCHEM_LOGP>
-0.07957787366666655
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.512307194345705
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4864854788381807
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498355399329936
> <JCHEM_POLAR_SURFACE_AREA>
123.01000000000002
> <JCHEM_REFRACTIVITY>
66.7583
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
indole-3-glycerol phosphate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20160
> <GENERIC_NAME>
Indoleglycerol phosphate
$$$$