ChEBI
  Marvin  01181111422D          

 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
> <ID>
CHEBI:18299

> <NAME>
1-C-(indol-3-yl)glycerol 3-phosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12417; CHEBI:11201; CHEBI:5915; CHEBI:24825

> <SYNONYM>
Indoleglycerol phosphate; Indole-3-glycerophosphate; IGPS; C1-(3-Indolyl)-glycerol 3-phosphate; 1-(Indol-3-yl)glycerol 3-phosphate; (3-Indolyl)-glycerol phosphate

> <IUPAC_NAME>
2,3-dihydroxy-3-(1H-indol-3-yl)propyl dihydrogen phosphate

> <FORMULA>
C11H14NO6P; C11H14NO6P

> <MASS>
287.20570

> <MONOISOTOPIC_MASS>
287.05587

> <CHARGE>
0

> <SMILES>
OC(COP(O)(O)=O)C(O)c1c[nH]c2ccccc12

> <INCHI>
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)

> <INCHIKEY>
NQEQTYPJSIEPHW-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
289763

> <CAS_REGISTRY_NUMBER>
4220-97-7

> <CHEMIDPLUS>
4220-97-7

> <KEGG_COMPOUND_ACCESSION>
C03506

$$$$