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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:47:42 UTC

Update Date

2022-11-23 21:46:38 UTC

HMDB ID

HMDB0248465

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Anthramycin 11-methyl ether

Description

Anthramycin 11-methyl ether belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. Based on a literature review very few articles have been published on Anthramycin 11-methyl ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Anthramycin 11-methyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Anthramycin 11-methyl ether 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

HMDB0248465
     RDKit          3D
Anthramycin methyl ether
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.0916   -3.6212   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -2.4788    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.3606   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.9737    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.1789    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    1.4781   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    2.5301   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    2.2818    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.0285    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    0.7889    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0514    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -1.2911    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.8974   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.1316   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.9852   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.5062   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.5719   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6817   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -0.3124    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.1797    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.0273    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -1.1136    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6385    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.4090   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.5545   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.4073   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -4.0197   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.7791   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -1.6689    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    3.5402   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    3.0999    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    1.6014    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -0.1756    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    0.7537    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.1267    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    2.5111   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.6101   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.2539    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    1.6085    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.3271   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.5910    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.5742   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.5589   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 24  3  1  0
 11  5  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

  Mrv1652309112103472D          

 24 26  0  0  0  0            999 V2000
    5.6651    2.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    2.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    1.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068    2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    2.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    2.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    3.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273    4.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790    2.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    1.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    2.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    3.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 12  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248465

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(CC12)C=CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(24-2)12-7-10(4-6-13(18)21)8-20(12)17(11)23/h3-6,8,12,16,19,22H,7H2,1-2H3,(H2,18,21)

> <INCHI_KEY>
YRMCBQLZVBXOSJ-UHFFFAOYSA-N

> <FORMULA>
C17H19N3O4

> <MOLECULAR_WEIGHT>
329.356

> <EXACT_MASS>
329.137556104

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99883693688936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{11-hydroxy-8-methoxy-12-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,11,13-tetraen-5-yl}prop-2-enamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.191931349666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.317617609382662

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.706823649241013

> <JCHEM_PKA_STRONGEST_BASIC>
-0.052227242596355805

> <JCHEM_POLAR_SURFACE_AREA>
104.89000000000001

> <JCHEM_REFRACTIVITY>
91.327

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{11-hydroxy-8-methoxy-12-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,11,13-tetraen-5-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248465
     RDKit          3D
Anthramycin methyl ether
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.0916   -3.6212   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -2.4788    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.3606   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.9737    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.1789    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    1.4781   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    2.5301   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    2.2818    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.0285    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    0.7889    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0514    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -1.2911    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.8974   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.1316   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.9852   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.5062   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.5719   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6817   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -0.3124    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.1797    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.0273    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -1.1136    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6385    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.4090   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.5545   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.4073   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -4.0197   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.7791   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -1.6689    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    3.5402   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    3.0999    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    1.6014    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -0.1756    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    0.7537    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.1267    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    2.5111   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.6101   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.2539    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    1.6085    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.3271   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.5910    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.5742   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.5589   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 24  3  1  0
 11  5  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.575   4.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.108   3.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   4.867   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.501   4.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.176   2.892   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.316   1.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.783   2.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.796   2.208   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.813   0.668   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.401   2.861   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.088   2.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.917   3.056   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.506   4.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.041   4.358   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.988   5.573   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.528   5.590   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       3.304   6.953   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.158   8.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.581   2.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.641   3.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.138   3.455   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.576   1.978   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -4.198   4.572   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       8.294   6.372   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    4                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    3                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0248465
HETATM    1  C1  UNL     1       0.092  -3.621  -0.642  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.112  -2.479   0.098  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.451  -1.361  -0.558  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.640  -0.974   0.104  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.470   0.179   0.057  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.006   1.478  -0.181  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.878   2.530  -0.194  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.208   2.282   0.029  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.698   1.029   0.264  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.131   0.789   0.501  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.798  -0.051   0.277  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.279  -1.291   0.505  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.621   1.897  -0.441  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.399   3.132  -0.527  1.00  0.00           O  
HETATM   15  N2  UNL     1       0.457   0.985  -0.595  1.00  0.00           N  
HETATM   16  C11 UNL     1       1.802   1.506  -0.614  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.630   0.572  -0.174  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.093   0.682  -0.031  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.823  -0.312   0.418  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.246  -0.180   0.549  1.00  0.00           C  
HETATM   21  N3  UNL     1       6.894   1.027   0.195  1.00  0.00           N  
HETATM   22  O4  UNL     1       6.984  -1.114   0.977  1.00  0.00           O  
HETATM   23  C16 UNL     1       1.839  -0.638   0.170  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.627  -0.409  -0.749  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.647  -3.555  -1.604  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.610  -4.407  -0.052  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.949  -4.020  -0.800  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.769  -1.779  -1.562  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.012  -1.669   0.787  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.519   3.540  -0.378  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.945   3.100   0.028  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.730   1.601   0.035  1.00  0.00           H  
HETATM   33  H9  UNL     1      -6.491  -0.176   0.072  1.00  0.00           H  
HETATM   34  H10 UNL     1      -6.364   0.754   1.583  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.774  -2.127   0.519  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.113   2.511  -0.935  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.552   1.610  -0.308  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.367  -1.254   0.701  1.00  0.00           H  
HETATM   39  H15 UNL     1       7.347   1.609   0.913  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.913   1.327  -0.791  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.540  -0.591   1.236  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.364  -1.574  -0.097  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.077  -0.559  -1.779  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   24   28
CONECT    4    5   29
CONECT    5    6    6   11
CONECT    6    7   13
CONECT    7    8    8   30
CONECT    8    9   31
CONECT    9   10   11   11
CONECT   10   32   33   34
CONECT   11   12
CONECT   12   35
CONECT   13   14   14   15
CONECT   15   16   24
CONECT   16   17   17   36
CONECT   17   18   23
CONECT   18   19   19   37
CONECT   19   20   38
CONECT   20   21   22   22
CONECT   21   39   40
CONECT   23   24   41   42
CONECT   24   43
END

HMDB0248465
     RDKit          3D
Anthramycin methyl ether
 43 45  0  0  0  0  0  0  0  0999 V2000
    0.0916   -3.6212   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -2.4788    0.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -1.3606   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6395   -0.9737    0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    0.1789    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    1.4781   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    2.5301   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    2.2818    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980    1.0285    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    0.7889    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -0.0514    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793   -1.2911    0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.8974   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990    3.1316   -0.5274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.9852   -0.5950 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.5062   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    0.5719   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929    0.6817   -0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -0.3124    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -0.1797    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    1.0273    0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844   -1.1136    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -0.6385    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.4090   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -3.5545   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101   -4.4073   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -4.0197   -0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -1.7791   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117   -1.6689    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    3.5402   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    3.0999    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7295    1.6014    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -0.1756    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3636    0.7537    1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -2.1267    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1125    2.5111   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522    1.6101   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -1.2539    0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465    1.6085    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    1.3271   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -0.5910    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3639   -1.5742   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -0.5589   -1.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 24  3  1  0
 11  5  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  8 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 12 35  1  0
 16 36  1  0
 18 37  1  0
 19 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₉N₃O₄

Average Molecular Weight

329.356

Monoisotopic Molecular Weight

329.137556104

IUPAC Name

3-{11-hydroxy-8-methoxy-12-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,11,13-tetraen-5-yl}prop-2-enamide

Traditional Name

3-{11-hydroxy-8-methoxy-12-methyl-2-oxo-3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,11,13-tetraen-5-yl}prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(CC12)C=CC(N)=O

InChI Identifier

InChI=1S/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(24-2)12-7-10(4-6-13(18)21)8-20(12)17(11)23/h3-6,8,12,16,19,22H,7H2,1-2H3,(H2,18,21)

InChI Key

YRMCBQLZVBXOSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

1,4-benzodiazepines

Direct Parent

1,4-benzodiazepines

Alternative Parents

Substituents

1,4-benzodiazepine
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Vinylogous amide
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Lactam
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen 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	1.14	ALOGPS
logP	1.19	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-0.052	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	91.33 m³·mol⁻¹	ChemAxon
Polarizability	35 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	203.791	30932474
DeepCCS	[M+Na]+	179.018	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anthramycin methyl ether	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(CC12)C=CC(N)=O	4904.1	Standard polar	33892256
Anthramycin methyl ether	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(CC12)C=CC(N)=O	2947.8	Standard non polar	33892256
Anthramycin methyl ether	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(CC12)C=CC(N)=O	3542.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anthramycin methyl ether,2TMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C)CC12	3396.7	Semi standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C)CC12	3069.7	Standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C)CC12	4443.2	Standard polar	33892256
Anthramycin methyl ether,2TMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3239.9	Semi standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	2939.3	Standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	4411.9	Standard polar	33892256
Anthramycin methyl ether,2TMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	3280.2	Semi standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	3124.6	Standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	4215.7	Standard polar	33892256
Anthramycin methyl ether,2TMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	3417.9	Semi standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	3095.5	Standard non polar	33892256
Anthramycin methyl ether,2TMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	4623.2	Standard polar	33892256
Anthramycin methyl ether,3TMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3306.7	Semi standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3117.5	Standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3943.7	Standard polar	33892256
Anthramycin methyl ether,3TMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	3354.1	Semi standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	3105.0	Standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)CC12	4278.0	Standard polar	33892256
Anthramycin methyl ether,3TMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	3255.6	Semi standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	3109.0	Standard non polar	33892256
Anthramycin methyl ether,3TMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C	4031.1	Standard polar	33892256
Anthramycin methyl ether,4TMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3259.0	Semi standard non polar	33892256
Anthramycin methyl ether,4TMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3093.7	Standard non polar	33892256
Anthramycin methyl ether,4TMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C)[Si](C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C)=C2N1[Si](C)(C)C	3805.5	Standard polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C(C)(C)C)CC12	3812.2	Semi standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C(C)(C)C)CC12	3488.1	Standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #1	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N[Si](C)(C)C(C)(C)C)CC12	4474.2	Standard polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	3684.5	Semi standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	3335.4	Standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #2	COC1C2CC(C=CC(N)=O)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	4482.5	Standard polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	3734.3	Semi standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	3508.7	Standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #3	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	4275.7	Standard polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	3832.0	Semi standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	3503.1	Standard non polar	33892256
Anthramycin methyl ether,2TBDMS,isomer #4	COC1NC2=C(C=CC(C)=C2O)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	4593.3	Standard polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	3894.3	Semi standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	3670.9	Standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #1	COC1C2CC(C=CC(=O)N[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	4112.0	Standard polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	3932.4	Semi standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	3680.3	Standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #2	COC1NC2=C(C=CC(C)=C2O[Si](C)(C)C(C)(C)C)C(=O)N2C=C(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12	4365.5	Standard polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	3909.5	Semi standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	3653.7	Standard non polar	33892256
Anthramycin methyl ether,3TBDMS,isomer #3	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O)=C2N1[Si](C)(C)C(C)(C)C	4145.1	Standard polar	33892256
Anthramycin methyl ether,4TBDMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	4072.0	Semi standard non polar	33892256
Anthramycin methyl ether,4TBDMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	3795.8	Standard non polar	33892256
Anthramycin methyl ether,4TBDMS,isomer #1	COC1C2CC(C=CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CN2C(=O)C2=CC=C(C)C(O[Si](C)(C)C(C)(C)C)=C2N1[Si](C)(C)C(C)(C)C	4038.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p2-2953000000-b954a461cf97ed001c9f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anthramycin 11-methyl ether GC-MS (TBDMS_1_3) - 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 - Anthramycin 11-methyl ether 10V, Positive-QTOF	splash10-001i-0009000000-f5a404fc570cbd81e4d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthramycin 11-methyl ether 20V, Positive-QTOF	splash10-01q9-0009000000-c2b07b724295d4123e02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthramycin 11-methyl ether 40V, Positive-QTOF	splash10-006x-4941000000-f731189104f0f946ddc0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthramycin 11-methyl ether 10V, Negative-QTOF	splash10-004j-0079000000-e765d7bb5f43d6853a0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthramycin 11-methyl ether 20V, Negative-QTOF	splash10-0fb9-0096000000-3ff607e3c299bf30eeca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anthramycin 11-methyl ether 40V, Negative-QTOF	splash10-004i-3349000000-ac9401f51a2b5205565a	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

2338389

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3080642

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 Anthramycin 11-methyl ether (HMDB0248465)

MOL for HMDB0248465 (Anthramycin 11-methyl ether)

3D MOL for HMDB0248465 (Anthramycin 11-methyl ether)

3D SDF for HMDB0248465 (Anthramycin 11-methyl ether)

3D-SDF for HMDB0248465 (Anthramycin 11-methyl ether)

PDB for HMDB0248465 (Anthramycin 11-methyl ether)

3D PDB for HMDB0248465 (Anthramycin 11-methyl ether)

SMILES for HMDB0248465 (Anthramycin 11-methyl ether)

INCHI for HMDB0248465 (Anthramycin 11-methyl ether)

Structure for HMDB0248465 (Anthramycin 11-methyl ether)

3D Structure for HMDB0248465 (Anthramycin 11-methyl ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra