Marvin  01260614072D          

 16 16  0  0  0  0            999 V2000
    0.4062    1.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3082    1.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3082    0.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4062    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207    0.3375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8352   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1207    1.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8352    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0227   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    1.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622    0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.3375    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -1.7372   -0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  8  6  1  0  0  0  0
  6  9  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  3 12  1  1  0  0  0
  6  7  1  1  0  0  0
  8 11  1  6  0  0  0
  9 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:18169

> <NAME>
1D-myo-inositol 3-phosphate

> <STAR>
3

> <SECONDARY_ID>
CHEBI:814; CHEBI:11365; CHEBI:19196

> <SYNONYM>
Myoinositol 3-phosphate; L-myo-Inositol 1-phosphate; Inositol 3-phosphate; D-myo-Inositol 3-phosphate; D-myo-Inositol 3-monophosphate; 1L-myo-Inositol 1-phosphate; 1D-myo-Inositol 3-phosphate; 1D-myo-Inositol 3-monophosphate

> <IUPAC_NAME>
1L-myo-inositol 1-(dihydrogen phosphate)

> <FORMULA>
C6H13O9P

> <MASS>
260.13578

> <MONOISOTOPIC_MASS>
260.02972

> <CHARGE>
0

> <SMILES>
O[C@H]1[C@H](O)[C@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

> <INCHIKEY>
INAPMGSXUVUWAF-PTQMNWPWSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2622083

> <CAS_REGISTRY_NUMBER>
2831-74-5

> <CHEMIDPLUS>
2831-74-5

> <KEGG_COMPOUND_ACCESSION>
C04006

> <PDBECHEM_ACCESSION>
LIP

$$$$