Marvin  10021210312D          

 29 33  0  0  0  0            999 V2000
    2.1423   -3.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -4.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591   -4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -4.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4377   -4.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -5.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -5.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -3.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1216   -2.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -2.2014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4311   -3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384   -2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   -3.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8613   -4.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672   -2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
 12  1  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  1  2  2  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 22  1  0  0  0  0
 21  6  1  0  0  0  0
 13  4  2  0  0  0  0
  3 10  2  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
  4  5  1  0  0  0  0
 17 23  1  0  0  0  0
  5  7  2  0  0  0  0
 23 24  1  0  0  0  0
  6 14  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 13 14  1  0  0  0  0
 26 27  1  0  0  0  0
 14 16  1  0  0  0  0
 15 12  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <ID>
CHEBI:65475

> <NAME>
BE-54238A

> <DEFINITION>
An organic heteropentacyclic compound that is isolated from Streptomyces sp. A54238. It exhibits inhibitory efficacy against the growth of human tumour cells.

> <STAR>
3

> <IUPAC_NAME>
[7-hydroxy-1-(1-hydroxyethyl)-8-methyl-6-oxo-1,2,3,8,10,11-hexahydro-6H-benzo[cd]pyrano[3,4-g]pyrrolo[1,2-a]indol-10-yl]acetic acid

> <FORMULA>
C22H23NO6

> <MASS>
397.42110

> <MONOISOTOPIC_MASS>
397.15254

> <CHARGE>
0

> <SMILES>
CC(O)C1CCc2c3C=CC(=O)c4c(O)c5C(C)OC(CC(O)=O)Cc5c(n12)c34

> <INCHI>
InChI=1S/C22H23NO6/c1-9(24)14-4-5-15-12-3-6-16(25)20-19(12)21(23(14)15)13-7-11(8-17(26)27)29-10(2)18(13)22(20)28/h3,6,9-11,14,24,28H,4-5,7-8H2,1-2H3,(H,26,27)

> <INCHIKEY>
AWMWNWIBOOYESP-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
8519118

> <PUBMED_CITATION>
10724004

$$$$