ChEBI


 31 34  0  0  1  0  0  0  0  0  1 V2000
   12.2732  -22.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2732  -23.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213  -21.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213  -24.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695  -22.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695  -23.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018  -25.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018  -26.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499  -24.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499  -27.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982  -25.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982  -26.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666  -25.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8483  -26.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0664  -27.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2613  -21.7136   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7203  -20.4987   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976  -20.6379   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5767  -19.7980   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2620  -19.5193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6933  -19.5193   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2887  -18.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2240  -18.2907   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -19.1267   -0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4210  -24.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768  -23.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7246  -24.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8804  -23.9611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0282  -24.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1839  -23.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0120  -25.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
  8  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15  8  1  0  0  0  0
  6 13  1  0  0  0  0
 16  1  1  0  0  0  0
  3  1  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  6  0  0  0
 25  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  2  0  0  0  0
M  END
> <ID>
CHEBI:17073

> <NAME>
Cypridina luciferin

> <STAR>
3

> <SECONDARY_ID>
CHEBI:12419; CHEBI:20885; CHEBI:4043

> <SYNONYM>
cypridinluciferin; Cypridina luciferin; [3-[3,7-dihydro-6-(1H-indol-3-yl)-2-[(S)-1-methyl-6-propyl]-3-oxoimidazo[1,2-a]pyrazin-8-yl]propyl]guanidine

> <IUPAC_NAME>
1-(3-{2-[(2S)-butan-2-yl]-6-(1H-indol-3-yl)-3-oxo-3,7-dihydroimidazo[1,2-a]pyrazin-8-yl}propyl)guanidine

> <FORMULA>
C22H27N7O

> <MASS>
405.49636

> <MONOISOTOPIC_MASS>
405.22771

> <CHARGE>
0

> <SMILES>
[H][C@](C)(CC)c1nc2c(CCCNC(N)=N)[nH]c(cn2c1=O)-c1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1

> <INCHIKEY>
ZWPWSXGBDMGKKS-ZDUSSCGKSA-N

> <CAS_REGISTRY_NUMBER>
7273-34-9

> <KEGG_COMPOUND_ACCESSION>
C02825

$$$$