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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:27:02 UTC

Update Date

2021-09-26 23:00:42 UTC

HMDB ID

HMDB0249682

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carminomycin I

Description

8-acetyl-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 8-acetyl-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carminomycin i is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carminomycin I is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1533004161508302D          

 37 41  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915   -1.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 19 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 11 34  1  0  0  0  0
 16 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0249682
     RDKit          3D
Carminomycin I
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.9267    5.6020   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    4.2917   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    4.1743   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.1138   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    3.5424   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    2.8154    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.5972    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.5483    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    2.6552    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    0.3796    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7265   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6287   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7403   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.5051   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.6366   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.4676   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.6071   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.6662    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.7457    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -3.1463    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.2291    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -2.0671    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1473   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.7003   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9510    1.9806   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0661   -4.3549   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.3241    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -2.2246    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.0691    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.9809    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.2560    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.2171    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    5.5280   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    6.4072   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    5.8652   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    4.1732   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.6621    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.6796    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.9233    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.8473   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.0975   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.0572   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -2.6785    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.4818    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.2162    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -3.6429    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.1968    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -0.2455    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -1.6057    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.1337   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -1.5120   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.1829   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.5244   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.9460   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    2.1799   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -4.6305   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -4.2327    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -2.3005    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.1986    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
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 23 24  1  0
 23 25  1  0
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 27 28  2  0
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 29 30  2  0
 30 31  1  0
 30 32  1  0
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 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26  4  1  0
 35 29  1  0
 14  7  1  0
 25 17  1  0
 36 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
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 24 58  1  0
 26 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

  Mrv1533004161508302D          

 37 41  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249682

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3

> <INCHI_KEY>
XREUEWVEMYWFFA-UHFFFAOYSA-N

> <FORMULA>
C26H27NO10

> <MOLECULAR_WEIGHT>
513.499

> <EXACT_MASS>
513.163496073

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.40071085940498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-acetyl-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.7581054888382

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.38470456839795

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776103964594402

> <JCHEM_PKA_STRONGEST_BASIC>
9.21864567078844

> <JCHEM_POLAR_SURFACE_AREA>
196.83999999999997

> <JCHEM_REFRACTIVITY>
128.40919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carubicin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249682
     RDKit          3D
Carminomycin I
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.9267    5.6020   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    4.2917   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    4.1743   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.1138   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    3.5424   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    2.8154    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.5972    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.5483    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    2.6552    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    0.3796    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7265   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6287   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7403   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.5051   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.6366   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.4676   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.6071   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.6662    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.7457    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -3.1463    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.2291    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -2.0671    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1473   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.7003   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -0.1754   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.9806   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.9657   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.9168   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -2.0760    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -3.2365    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -4.3549   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.3241    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -2.2246    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.0691    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.9809    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.2560    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.2171    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    5.5280   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    6.4072   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    5.8652   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    4.1732   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.6621    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.6796    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.9233    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.8473   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.0975   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.0572   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -2.6785    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.4818    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.2162    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -3.6429    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.1968    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -0.2455    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -1.6057    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.1337   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -1.5120   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.1829   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.5244   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.9460   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    2.1799   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -4.6305   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -4.2327    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -2.3005    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.1986    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26  4  1  0
 35 29  1  0
 14  7  1  0
 25 17  1  0
 36 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667 -13.860   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.484  -5.657   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.474  -3.943   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.464  -2.763   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.958  -3.675   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   35                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   19   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   11   16                                                  
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0249682
HETATM    1  C1  UNL     1      -0.927   5.602  -1.652  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.189   4.292  -1.003  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.193   4.174  -0.321  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.275   3.114  -1.150  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.785   3.542  -1.982  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.305   2.815   0.183  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.135   1.597   0.098  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.412   1.548   0.680  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.852   2.655   1.310  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.146   0.380   0.578  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.659  -0.726  -0.073  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.380  -0.629  -0.637  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.912  -1.740  -1.281  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.632   0.505  -0.556  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.745   0.637  -1.161  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.703   0.468  -0.199  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.559  -0.607  -0.430  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.446  -1.666   0.608  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.563  -1.746   1.591  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.781  -3.146   1.992  1.00  0.00           N  
HETATM   21  C15 UNL     1      -4.873  -1.229   1.110  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.931  -2.067   1.467  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.803  -1.147  -0.414  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.121  -0.700  -0.997  1.00  0.00           C  
HETATM   25  O7  UNL     1      -3.848  -0.175  -0.682  1.00  0.00           O  
HETATM   26  C18 UNL     1      -0.951   1.981  -1.818  1.00  0.00           C  
HETATM   27  C19 UNL     1       3.427  -1.966  -0.186  1.00  0.00           C  
HETATM   28  O8  UNL     1       2.914  -2.917  -0.791  1.00  0.00           O  
HETATM   29  C20 UNL     1       4.759  -2.076   0.398  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.509  -3.237   0.307  1.00  0.00           C  
HETATM   31  O9  UNL     1       5.066  -4.355  -0.329  1.00  0.00           O  
HETATM   32  C22 UNL     1       6.789  -3.324   0.875  1.00  0.00           C  
HETATM   33  C23 UNL     1       7.282  -2.225   1.527  1.00  0.00           C  
HETATM   34  C24 UNL     1       6.535  -1.069   1.617  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.267  -0.981   1.055  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.483   0.256   1.159  1.00  0.00           C  
HETATM   37  O10 UNL     1       4.980   1.217   1.760  1.00  0.00           O  
HETATM   38  H1  UNL     1      -0.036   5.528  -2.320  1.00  0.00           H  
HETATM   39  H2  UNL     1      -0.722   6.407  -0.894  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.806   5.865  -2.269  1.00  0.00           H  
HETATM   41  H4  UNL     1       1.375   4.173  -1.543  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.006   3.662   0.440  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.433   2.680   0.993  1.00  0.00           H  
HETATM   44  H7  UNL     1       3.652   2.923   1.788  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.043  -1.847  -1.722  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.777  -0.098  -1.988  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.199  -1.057  -1.401  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.315  -2.678   0.161  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.498  -1.482   1.177  1.00  0.00           H  
HETATM   50  H13 UNL     1      -3.308  -1.216   2.533  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.380  -3.643   1.285  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.260  -3.197   2.918  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.085  -0.246   1.549  1.00  0.00           H  
HETATM   54  H17 UNL     1      -6.786  -1.606   1.557  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.504  -2.134  -0.796  1.00  0.00           H  
HETATM   56  H19 UNL     1      -6.503  -1.512  -1.643  1.00  0.00           H  
HETATM   57  H20 UNL     1      -5.977   0.183  -1.660  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.896  -0.524  -0.223  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.704   1.946  -2.900  1.00  0.00           H  
HETATM   60  H23 UNL     1      -2.062   2.180  -1.788  1.00  0.00           H  
HETATM   61  H24 UNL     1       4.278  -4.630  -0.805  1.00  0.00           H  
HETATM   62  H25 UNL     1       7.368  -4.233   0.800  1.00  0.00           H  
HETATM   63  H26 UNL     1       8.285  -2.300   1.969  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.923  -0.199   2.132  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5    6   26
CONECT    5   41
CONECT    6    7   42   43
CONECT    7    8    8   14
CONECT    8    9   10
CONECT    9   44
CONECT   10   11   11   36
CONECT   11   12   27
CONECT   12   13   14   14
CONECT   13   45
CONECT   14   15
CONECT   15   16   26   46
CONECT   16   17
CONECT   17   18   25   47
CONECT   18   19   48   49
CONECT   19   20   21   50
CONECT   20   51   52
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   25   55
CONECT   24   56   57   58
CONECT   26   59   60
CONECT   27   28   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   61
CONECT   32   33   33   62
CONECT   33   34   63
CONECT   34   35   35   64
CONECT   35   36
CONECT   36   37   37
END

HMDB0249682
     RDKit          3D
Carminomycin I
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.9267    5.6020   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    4.2917   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931    4.1743   -0.3212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.1138   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    3.5424   -1.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    2.8154    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.5972    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.5483    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    2.6552    1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    0.3796    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594   -0.7265   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.6287   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117   -1.7403   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321    0.5051   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.6366   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.4676   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -0.6071   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.6662    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5628   -1.7457    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809   -3.1463    1.9922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -1.2291    1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311   -2.0671    1.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8032   -1.1473   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1206   -0.7003   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480   -0.1754   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510    1.9806   -1.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.9657   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -2.9168   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590   -2.0760    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -3.2365    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661   -4.3549   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -3.3241    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818   -2.2246    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.0691    1.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -0.9809    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    0.2560    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    1.2171    1.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    5.5280   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    6.4072   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    5.8652   -2.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751    4.1732   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    3.6621    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.6796    0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    2.9233    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -1.8473   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -0.0975   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.0572   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -2.6785    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.4818    1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082   -1.2162    2.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803   -3.6429    1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -3.1968    2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0847   -0.2455    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7861   -1.6057    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5040   -2.1337   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5030   -1.5120   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9772    0.1829   -1.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8959   -0.5244   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    1.9460   -2.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    2.1799   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -4.6305   -0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685   -4.2327    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -2.3005    1.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.1986    2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 26  4  1  0
 35 29  1  0
 14  7  1  0
 25 17  1  0
 36 10  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 13 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 26 59  1  0
 26 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇NO₁₀

Average Molecular Weight

513.499

Monoisotopic Molecular Weight

513.163496073

IUPAC Name

8-acetyl-10-[(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy]-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

carubicin

CAS Registry Number

Not Available

SMILES

CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O)C(C)=O

InChI Identifier

InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3

InChI Key

XREUEWVEMYWFFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracycline
Anthracyclinone-skeleton
Tetracenequinone
Aminoglycoside core
9,10-anthraquinone
1,4-anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Tetralin
Aryl ketone
Amino saccharide
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Primary alcohol
Primary amine
Carbonyl group
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.6	ALOGPS
logP	1.76	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	9.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.41 m³·mol⁻¹	ChemAxon
Polarizability	52.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	241.251	30932474
DeepCCS	[M+Na]+	216.557	30932474
AllCCS	[M+H]+	214.6	32859911
AllCCS	[M+H-H2O]+	213.0	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	207.6	32859911
AllCCS	[M+Na-2H]-	208.5	32859911
AllCCS	[M+HCOO]-	209.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carminomycin I	CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O)C(C)=O	4712.3	Standard polar	33892256
Carminomycin I	CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O)C(C)=O	3872.5	Standard non polar	33892256
Carminomycin I	CC1OC(CC(N)C1O)OC1CC(O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(O)C=CC=C1C3=O)C(C)=O	4471.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carminomycin I GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 10V, Positive-QTOF	splash10-0002-0009410000-5dc5ebfaf45f92b24506	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 20V, Positive-QTOF	splash10-0gvk-0409410000-687aca8296f11ca3632d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 40V, Positive-QTOF	splash10-03fr-5420900000-34d86cd1c6a52a19ca45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 10V, Negative-QTOF	splash10-03di-0002390000-a7890e9ad9aad1c2c407	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 20V, Negative-QTOF	splash10-001i-0009310000-d2f26c20799f7c0a6772	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carminomycin I 40V, Negative-QTOF	splash10-0159-1009000000-cbe6d209f6f428c5efad	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

380678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

430461

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Carminomycin I (HMDB0249682)

MOL for HMDB0249682 (Carminomycin I)

3D MOL for HMDB0249682 (Carminomycin I)

3D SDF for HMDB0249682 (Carminomycin I)

3D-SDF for HMDB0249682 (Carminomycin I)

PDB for HMDB0249682 (Carminomycin I)

3D PDB for HMDB0249682 (Carminomycin I)

SMILES for HMDB0249682 (Carminomycin I)

INCHI for HMDB0249682 (Carminomycin I)

Structure for HMDB0249682 (Carminomycin I)

3D Structure for HMDB0249682 (Carminomycin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra