Ketcher 01171816532D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
   18.6444   -8.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5104   -6.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3764   -8.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5104   -7.7741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.5104   -8.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3764  -11.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2425  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2425   -9.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3764   -9.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5103   -9.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5103  -10.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1935   -9.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1935  -11.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7814  -10.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5026   -8.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4806   -8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7896   -7.3551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0     0  0
  4  2  2  0     0  0
  4  3  1  0     0  0
  4  5  1  0     0  0
  7  6  1  0     0  0
  7 13  1  0     0  0
  8  7  2  0     0  0
  8 12  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
  6 11  2  0     0  0
 12 14  2  0     0  0
 12 15  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  9  3  1  0     0  0
M  END
> <ID>
CHEBI:139479

> <NAME>
norbaeocystin

> <DEFINITION>
A tryptamine alkaloid that is tryptamine carrying an additional phosphoryloxy substituent at position 4.

> <STAR>
3

> <SYNONYM>
4-hydoxytryptamine phosphate; 4-hydoxytryptamine 4-phosphate

> <IUPAC_NAME>
3-(2-aminoethyl)-1H-indol-4-yl dihydrogen phosphate

> <FORMULA>
C10H13N2O4P

> <MASS>
256.195

> <MONOISOTOPIC_MASS>
256.06129

> <CHARGE>
0

> <SMILES>
OP(=O)(OC=1C2=C(C=CC1)NC=C2CCN)O

> <INCHI>
InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)

> <INCHIKEY>
IKQGYCWFBVEAKF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
21420-59-7

> <REAXYS_REGISTRY_NUMBER>
421031

> <CHEMIDPLUS>
21420-59-7

> <METACYC_ACCESSION>
CPD-20577

> <WIKIPEDIA_ACCESSION>
Norbaeocystin

> <PUBMED_CITATION>
25826052; 28763571; 5684732

$$$$