Mrv0541 04131511402D          

 27 30  0  0  0  0            999 V2000
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    2.4559   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.0939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7254   -0.7613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2405   -1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101   -1.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5101   -1.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7254   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415   -2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -1.4288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053    2.2600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    2.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7136   -0.4464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6900   -2.5055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019   -0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  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
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 17  6  1  0  0  0  0
  8 18  1  6  0  0  0
  7 19  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <ID>
CHEBI:85416

> <NAME>
mitomycin B

> <DEFINITION>
A member of the family of mitomycins that exhibits antibiotic and antitumour properties.

> <STAR>
3

> <SYNONYM>
HSDB 3419

> <IUPAC_NAME>
[(1aS,8R,8aR,8bS)-8a-hydroxy-6-methoxy-1,5-dimethyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

> <FORMULA>
C16H19N3O6

> <MASS>
349.33860

> <MONOISOTOPIC_MASS>
349.12739

> <CHARGE>
0

> <SMILES>
COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O

> <INCHI>
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16+,18?/m0/s1

> <INCHIKEY>
UZUUQCBCWDBYCG-DQRAMIIBSA-N

> <CAS_REGISTRY_NUMBER>
4055-40-7

> <REAXYS_REGISTRY_NUMBER>
4721893

> <CHEMIDPLUS>
4055-40-7

> <KNAPSACK_ACCESSION>
C00018664

> <METACYC_ACCESSION>
CPD-17521

> <PUBMED_CITATION>
27289; 3965712

$$$$