Marvin  07301211182D          

 38 42  0  0  0  0            999 V2000
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    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1  2  1  0  0  0  0
 11  3  1  0  0  0  0
  3  4  2  0  0  0  0
 16  4  1  0  0  0  0
  2  5  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6 14  2  0  0  0  0
  7  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7 15  2  0  0  0  0
  5  8  1  0  0  0  0
  8 18  1  0  0  0  0
  1  9  2  0  0  0  0
 31  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 32 21  1  6  0  0  0
 23 21  1  6  0  0  0
 29 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  1  0  0  0
 27 29  1  0  0  0  0
 27 28  1  1  0  0  0
 29 30  1  1  0  0  0
 31 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 35 34  1  0  0  0  0
 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <ID>
CHEBI:41977

> <NAME>
daunorubicin

> <DEFINITION>
A natural product found in Actinomadura roseola.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41970; CHEBI:65723; CHEBI:4330; CHEBI:23560

> <SYNONYM>
leukaemomycin C; Daunorubicin; DAUNOMYCIN; Daunomycin; acetyladriamycin; (8S-cis)-8-acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione; (+)-daunomycin

> <IUPAC_NAME>
(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside

> <INN>
daunorubicinum; daunorubicin

> <FORMULA>
C27H29NO10

> <MASS>
527.51990

> <MONOISOTOPIC_MASS>
527.17915

> <CHARGE>
0

> <SMILES>
COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O

> <INCHI>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <INCHIKEY>
STQGQHZAVUOBTE-VGBVRHCVSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1445583

> <CAS_REGISTRY_NUMBER>
20830-81-3

> <REAXYS_REGISTRY_NUMBER>
1445583

> <CHEMIDPLUS>
20830-81-3

> <DRUGBANK_ACCESSION>
DB00694

> <KEGG_COMPOUND_ACCESSION>
C01907

> <KEGG_DRUG_ACCESSION>
D07776

> <LINCS_ACCESSION>
LSM-2962

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK13050002

> <PDBECHEM_ACCESSION>
DM1

> <WIKIPEDIA_ACCESSION>
Daunorubicin

> <PUBMED_CITATION>
23414337; 23900905; 24396448; 10820108

$$$$