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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:42:47 UTC

Update Date

2021-09-26 23:09:43 UTC

HMDB ID

HMDB0255141

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Formyl-1-hydroxy-13-dihydrodaunomycin

Description

N-Formyl-1-hydroxy-13-dihydrodaunomycin, also known as N-FH-13-DHD, 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 N-Formyl-1-hydroxy-13-dihydrodaunomycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-formyl-1-hydroxy-13-dihydrodaunomycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Formyl-1-hydroxy-13-dihydrodaunomycin 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


  Mrv1652309112116432D          

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M  END

HMDB0255141
     RDKit          3D
N-Formyl-1-hydroxy-13-dihydrodaunomycin
 72 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112116432D          

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    6.9774    0.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    1.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   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
    7.8592   -2.8875    0.0000 O   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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 33  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 11 37  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255141

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)C3=C(C(O)=C4CC(O)(CC(OC5CC(NC=O)C(O)C(C)O5)C4=C3O)C(C)O)C(=O)C2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO12/c1-10-23(33)13(29-9-30)6-17(40-10)41-16-8-28(38,11(2)31)7-12-18(16)25(35)22-21(24(12)34)26(36)19-14(32)4-5-15(39-3)20(19)27(22)37/h4-5,9-11,13,16-17,23,31-35,38H,6-8H2,1-3H3,(H,29,30)

> <INCHI_KEY>
MJZPYMZHBBNILO-UHFFFAOYSA-N

> <FORMULA>
C28H31NO12

> <MOLECULAR_WEIGHT>
573.551

> <EXACT_MASS>
573.184625442

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.039362610485725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-hydroxy-2-methyl-6-{[3,5,7,12-tetrahydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl)formamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
2.052489658666665

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.819711372479663

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.084819160835796

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9862048980168895

> <JCHEM_POLAR_SURFACE_AREA>
212.30999999999997

> <JCHEM_REFRACTIVITY>
140.7509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-hydroxy-2-methyl-6-{[3,5,7,12-tetrahydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}oxan-4-yl)formamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255141
     RDKit          3D
N-Formyl-1-hydroxy-13-dihydrodaunomycin
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.7468   -4.6469   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -3.4943   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -2.3638    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -2.3407    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -1.2105    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -0.0637    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.0081    2.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -0.0865    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.2378    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.2269    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -2.2878   -0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.0673    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.1403   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.2333   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    0.9818   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    2.1136    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    2.2029    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    3.3641    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    1.0916    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.0867    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    2.1109    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    3.2875    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    3.4664   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    4.3731   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    4.1092   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    4.3849   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    5.2994    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    2.2082   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.0207   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.1689   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.7250   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1176   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -2.6001    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.0256    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.8408    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -4.0939    3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.0575   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -0.8172    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.8373   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.6570   -2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.8331   -1.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -4.8985    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -5.5549   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   -4.4955   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -3.2205    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.2218    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    1.9004    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.1311   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    3.6445    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2364    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    4.1883    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    4.1324   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    3.4359    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    4.5048   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    5.2946   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    3.5100   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    5.4102    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.0806   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.2799   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    1.2997    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.0662    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.7805   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -2.1776    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -3.6927    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.9932    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.3859    4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.8035   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -0.7210    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.7911   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -0.6582   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -2.4905   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -1.7700   -3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
  9  3  1  0
 19 12  1  0
 41 31  1  0
 20  8  1  0
 29 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
 14 48  1  0
 18 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 40 72  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      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.208   1.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.931   2.953   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.025   0.288   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.486   2.846   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   41                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34   37                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   33                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    9   13                                                  
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   22   28                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28                                                            
CONECT   30   26                                                            
CONECT   31   23   32                                                       
CONECT   32   31                                                            
CONECT   33   14                                                            
CONECT   34   11   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   11                                                            
CONECT   38    4   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0255141
HETATM    1  C1  UNL     1       5.747  -4.647  -0.223  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.939  -3.494  -0.115  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.473  -2.364   0.474  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.770  -2.341   0.954  1.00  0.00           C  
HETATM    5  C4  UNL     1       7.272  -1.211   1.530  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.461  -0.064   1.635  1.00  0.00           C  
HETATM    7  O2  UNL     1       7.040   1.008   2.220  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.167  -0.087   1.156  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.678  -1.238   0.577  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.298  -1.227   0.078  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.871  -2.288  -0.448  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.420  -0.067   0.161  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.124  -0.140  -0.337  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.582  -1.233  -0.917  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.318   0.982  -0.240  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.792   2.114   0.326  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.090   2.203   0.831  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.527   3.364   1.394  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.925   1.092   0.749  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.292   1.087   1.246  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.750   2.111   1.770  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.096   3.288   0.386  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.909   3.466  -0.865  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.252   4.373  -1.693  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.224   4.109  -0.450  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.108   4.385  -1.632  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.012   5.299   0.233  1.00  0.00           O  
HETATM   28  C20 UNL     1      -1.140   2.208  -1.662  1.00  0.00           C  
HETATM   29  C21 UNL     1      -1.097   1.021  -0.735  1.00  0.00           C  
HETATM   30  O9  UNL     1      -1.465  -0.169  -1.205  1.00  0.00           O  
HETATM   31  C22 UNL     1      -2.609  -0.725  -0.639  1.00  0.00           C  
HETATM   32  C23 UNL     1      -2.365  -2.118  -0.111  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.641  -2.600   0.594  1.00  0.00           C  
HETATM   34  N1  UNL     1      -3.702  -2.026   1.920  1.00  0.00           N  
HETATM   35  C25 UNL     1      -3.809  -2.841   3.079  1.00  0.00           C  
HETATM   36  O10 UNL     1      -3.855  -4.094   3.026  1.00  0.00           O  
HETATM   37  C26 UNL     1      -4.857  -2.058  -0.161  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.246  -0.817   0.361  1.00  0.00           O  
HETATM   39  C27 UNL     1      -4.430  -1.837  -1.581  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.629  -1.657  -2.482  1.00  0.00           C  
HETATM   41  O12 UNL     1      -3.514  -0.833  -1.693  1.00  0.00           O  
HETATM   42  H1  UNL     1       6.267  -4.899   0.731  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.141  -5.555  -0.478  1.00  0.00           H  
HETATM   44  H3  UNL     1       6.537  -4.496  -1.008  1.00  0.00           H  
HETATM   45  H4  UNL     1       7.418  -3.220   0.882  1.00  0.00           H  
HETATM   46  H5  UNL     1       8.285  -1.222   1.895  1.00  0.00           H  
HETATM   47  H6  UNL     1       6.749   1.900   2.425  1.00  0.00           H  
HETATM   48  H7  UNL     1       0.812  -2.131  -1.147  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.341   3.644   1.789  1.00  0.00           H  
HETATM   50  H9  UNL     1      -0.756   3.236   1.280  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.536   4.188   0.525  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.385   4.132  -2.659  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.782   3.436   0.242  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.422   4.505  -2.518  1.00  0.00           H  
HETATM   55  H14 UNL     1      -3.682   5.295  -1.441  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.758   3.510  -1.862  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.103   5.410   0.570  1.00  0.00           H  
HETATM   58  H17 UNL     1      -0.420   2.081  -2.496  1.00  0.00           H  
HETATM   59  H18 UNL     1      -2.149   2.280  -2.118  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.813   1.300   0.099  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.045  -0.066   0.142  1.00  0.00           H  
HETATM   62  H21 UNL     1      -2.122  -2.780  -0.961  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.538  -2.178   0.611  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.681  -3.693   0.573  1.00  0.00           H  
HETATM   65  H24 UNL     1      -3.665  -0.993   1.984  1.00  0.00           H  
HETATM   66  H25 UNL     1      -3.853  -2.386   4.053  1.00  0.00           H  
HETATM   67  H26 UNL     1      -5.647  -2.803  -0.100  1.00  0.00           H  
HETATM   68  H27 UNL     1      -6.210  -0.721   0.112  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.930  -2.791  -1.915  1.00  0.00           H  
HETATM   70  H29 UNL     1      -6.072  -0.658  -2.288  1.00  0.00           H  
HETATM   71  H30 UNL     1      -6.328  -2.490  -2.276  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.303  -1.770  -3.538  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7    8
CONECT    7   47
CONECT    8    9    9   20
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   48
CONECT   15   16   16   29
CONECT   16   17   22
CONECT   17   18   19   19
CONECT   18   49
CONECT   19   20
CONECT   20   21   21
CONECT   22   23   50   51
CONECT   23   24   25   28
CONECT   24   52
CONECT   25   26   27   53
CONECT   26   54   55   56
CONECT   27   57
CONECT   28   29   58   59
CONECT   29   30   60
CONECT   30   31
CONECT   31   32   41   61
CONECT   32   33   62   63
CONECT   33   34   37   64
CONECT   34   35   65
CONECT   35   36   36   66
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70   71   72
END

HMDB0255141
     RDKit          3D
N-Formyl-1-hydroxy-13-dihydrodaunomycin
 72 76  0  0  0  0  0  0  0  0999 V2000
    5.7468   -4.6469   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -3.4943   -0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -2.3638    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7704   -2.3407    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721   -1.2105    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612   -0.0637    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399    1.0081    2.2196 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1671   -0.0865    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.2378    0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.2269    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -2.2878   -0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196   -0.0673    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1236   -0.1403   -0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.2333   -0.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    0.9818   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916    2.1136    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    2.2029    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5271    3.3641    1.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247    1.0916    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    1.0867    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7505    2.1109    1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    3.2875    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    3.4664   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518    4.3731   -1.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    4.1092   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075    4.3849   -1.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    5.2994    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    2.2082   -1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    1.0207   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.1689   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.7250   -0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -2.1176   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -2.6001    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7022   -2.0256    1.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087   -2.8408    3.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -4.0939    3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.0575   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -0.8172    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304   -1.8373   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -1.6570   -2.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -0.8331   -1.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -4.8985    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1410   -5.5549   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368   -4.4955   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176   -3.2205    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.2218    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    1.9004    2.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124   -2.1311   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    3.6445    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563    3.2364    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    4.1883    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    4.1324   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    3.4359    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222    4.5048   -2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6818    5.2946   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7585    3.5100   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    5.4102    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203    2.0806   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494    2.2799   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    1.2997    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -0.0662    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.7805   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -2.1776    0.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6809   -3.6927    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652   -0.9932    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8528   -2.3859    4.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471   -2.8035   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2096   -0.7210    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -2.7911   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -0.6582   -2.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276   -2.4905   -2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -1.7700   -3.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 33 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
  9  3  1  0
 19 12  1  0
 41 31  1  0
 20  8  1  0
 29 15  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
  5 46  1  0
  7 47  1  0
 14 48  1  0
 18 49  1  0
 22 50  1  0
 22 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 39 69  1  0
 40 70  1  0
 40 71  1  0
 40 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-FH-13-DHD	MeSH

Chemical Formula

C₂₈H₃₁NO₁₂

Average Molecular Weight

573.551

Monoisotopic Molecular Weight

573.184625442

IUPAC Name

N-(3-hydroxy-2-methyl-6-{[3,5,7,12-tetrahydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}oxan-4-yl)formamide

Traditional Name

N-(3-hydroxy-2-methyl-6-{[3,5,7,12-tetrahydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}oxan-4-yl)formamide

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=C(C(O)=C4CC(O)(CC(OC5CC(NC=O)C(O)C(C)O5)C4=C3O)C(C)O)C(=O)C2=C(O)C=C1

InChI Identifier

InChI=1S/C28H31NO12/c1-10-23(33)13(29-9-30)6-17(40-10)41-16-8-28(38,11(2)31)7-12-18(16)25(35)22-21(24(12)34)26(36)19-14(32)4-5-15(39-3)20(19)27(22)37/h4-5,9-11,13,16-17,23,31-35,38H,6-8H2,1-3H3,(H,29,30)

InChI Key

MJZPYMZHBBNILO-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
1,4-anthraquinone
9,10-anthraquinone
Anthracene
Glycosyl compound
O-glycosyl compound
Tetralin
Anisole
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Secondary carboxylic acid amide
Carboxamide group
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Polyol
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
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)

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	0.99	ALOGPS
logP	2.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-0.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	140.75 m³·mol⁻¹	ChemAxon
Polarizability	58.04 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+H]+	231.566	30932474
DeepCCS	[M-H]-	229.266	30932474
DeepCCS	[M-2H]-	262.505	30932474
DeepCCS	[M+Na]+	237.478	30932474
AllCCS	[M+H]+	228.5	32859911
AllCCS	[M+H-H2O]+	227.1	32859911
AllCCS	[M+NH4]+	229.7	32859911
AllCCS	[M+Na]+	230.0	32859911
AllCCS	[M-H]-	226.9	32859911
AllCCS	[M+Na-2H]-	228.9	32859911
AllCCS	[M+HCOO]-	231.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Formyl-1-hydroxy-13-dihydrodaunomycin	COC1=C2C(=O)C3=C(C(O)=C4CC(O)(CC(OC5CC(NC=O)C(O)C(C)O5)C4=C3O)C(C)O)C(=O)C2=C(O)C=C1	5360.2	Standard polar	33892256
N-Formyl-1-hydroxy-13-dihydrodaunomycin	COC1=C2C(=O)C3=C(C(O)=C4CC(O)(CC(OC5CC(NC=O)C(O)C(C)O5)C4=C3O)C(C)O)C(=O)C2=C(O)C=C1	3990.7	Standard non polar	33892256
N-Formyl-1-hydroxy-13-dihydrodaunomycin	COC1=C2C(=O)C3=C(C(O)=C4CC(O)(CC(OC5CC(NC=O)C(O)C(C)O5)C4=C3O)C(C)O)C(=O)C2=C(O)C=C1	5009.7	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 - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Formyl-1-hydroxy-13-dihydrodaunomycin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	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

151281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

173271

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 N-Formyl-1-hydroxy-13-dihydrodaunomycin (HMDB0255141)

MOL for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

3D MOL for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

3D SDF for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

3D-SDF for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

PDB for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

3D PDB for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

SMILES for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

INCHI for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

Structure for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

3D Structure for HMDB0255141 (N-Formyl-1-hydroxy-13-dihydrodaunomycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra