ChEBI
Mrv0541 02241222332D
19 20 0 0 0 0 999 V2000
10.0942 -5.6031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5919 -4.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3091 -5.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3013 -4.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0975 -4.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5925 -5.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5948 -4.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8782 -4.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8930 -5.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9448 -2.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3573 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5948 -2.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1823 -3.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5948 -4.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4198 -4.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1343 -3.8093 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.8487 -4.2218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1343 -2.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3478 -4.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 11 1 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
5 2 2 0 0 0 0
4 3 2 0 0 0 0
6 3 1 0 0 0 0
5 4 1 0 0 0 0
7 4 1 0 0 0 0
9 6 2 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
11 13 1 0 0 0 0
13 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00709
> <DATABASE_NAME>
YMDB
> <SMILES>
OC(COP(O)(O)=O)C(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)
> <INCHI_KEY>
NQEQTYPJSIEPHW-UHFFFAOYSA-N
> <FORMULA>
C11H14NO6P
> <MOLECULAR_WEIGHT>
287.2057
> <EXACT_MASS>
287.055873697
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
26.014286020577504
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[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>
6.512307194345704
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4864854788381807
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4498355399329936
> <JCHEM_POLAR_SURFACE_AREA>
123.01
> <JCHEM_REFRACTIVITY>
66.75829999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.87e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
IGPS
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00709
> <GENERIC_NAME>
1-C-(indol-3-yl)glycerol 3-phosphate
> <SYNONYMS>
(1S,2R)-1-C-(Indol-3-yl)glycerol 3-phosphate; (3-Indolyl)-glycerol phosphate; 1-(Indol-3-yl)glycerol 3-phosphate; C1-(3-Indolyl)-glycerol 3-phosphate; IGPS; Indole-3-glycerol phosphate; Indole-3-glycerophosphate; Indoleglycerol phosphate
$$$$