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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:16:40 UTC

Update Date

2021-09-26 23:11:23 UTC

HMDB ID

HMDB0256024

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxyterracin

Description

4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Based on a literature review very few articles have been published on 4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxyterracin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxyterracin 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


  Mrv1533004261507292D          

 33 36  0  0  0  0            999 V2000
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  4 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END

HMDB0256024
     RDKit          3D
Oxyterracin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.9672   -2.7223    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -2.1152    0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.9292    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.8771    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.0874    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -0.2520    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.4632   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    2.2430   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    3.5724   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.7533   -0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.9618   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.2628   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.1613    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    1.3369    2.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.7806    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    3.0179    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.9766    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4050    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.6931    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.5870    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    1.1705    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    2.4176    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    0.3843   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -0.8775   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.4241   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.6913   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.2715   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.6040   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -1.5303    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.2964   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7213   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.2429   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.2999    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.7777    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -3.7580   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.1804   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.9157    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -2.6150    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -2.2816    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.1928   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    4.3765   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    3.7728   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    3.4044   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9913    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    2.9870    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    3.1655    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    0.8065   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -1.4564   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -2.4079   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -3.3094   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.5347   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -3.0863   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.8616    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.0087   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8171   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -0.8732   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -0.8477    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END


  Mrv1533004261507292D          

 33 36  0  0  0  0            999 V2000
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -1.0445    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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 11 24  1  0  0  0  0
 10 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  4 32  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256024

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)

> <INCHI_KEY>
OWFJMIVZYSDULZ-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O9

> <MOLECULAR_WEIGHT>
460.439

> <EXACT_MASS>
460.148180361

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.697058391872744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-4.865870329836611

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.466665847943907

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4976425412987813

> <JCHEM_PKA_STRONGEST_BASIC>
6.154660754251948

> <JCHEM_POLAR_SURFACE_AREA>
201.85000000000002

> <JCHEM_REFRACTIVITY>
115.22979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256024
     RDKit          3D
Oxyterracin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.9672   -2.7223    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -2.1152    0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.9292    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.8771    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.0874    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -0.2520    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.4632   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    2.2430   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    3.5724   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.7533   -0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.9618   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.2628   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.1613    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    1.3369    2.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.7806    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    3.0179    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.9766    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4050    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.6931    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.5870    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    1.1705    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    2.4176    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    0.3843   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -0.8775   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.4241   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.6913   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.2715   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.6040   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -1.5303    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.2964   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7213   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.2429   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.2999    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.7777    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -3.7580   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.1804   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.9157    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -2.6150    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -2.2816    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.1928   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    4.3765   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    3.7728   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    3.4044   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9913    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    2.9870    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    3.1655    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    0.8065   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -1.4564   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -2.4079   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -3.3094   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.5347   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -3.0863   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.8616    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.0087   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8171   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -0.8732   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -0.8477    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.991  -1.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   33                                             
CONECT    3    2    4   14                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   29                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   26                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    5   12   24                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    3   15                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   15                                                            
CONECT   24   11                                                            
CONECT   25   10                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    4                                                            
CONECT   33    2                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0256024
HETATM    1  C1  UNL     1      -3.967  -2.722   0.199  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.758  -2.115   0.777  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.977  -1.929   2.187  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.528  -0.877   0.053  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.638   0.087   0.230  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.735  -0.252   0.733  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.416   1.463  -0.203  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.515   2.243  -0.817  1.00  0.00           C  
HETATM    9  N2  UNL     1      -4.207   3.572  -1.209  1.00  0.00           N  
HETATM   10  O2  UNL     1      -5.643   1.753  -0.977  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.213   1.962  -0.012  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.972   3.263  -0.414  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.156   1.161   0.613  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.287   1.337   2.011  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.163   1.781   0.276  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.229   3.018   0.218  1.00  0.00           O  
HETATM   17  C10 UNL     1       1.335   0.977   0.024  1.00  0.00           C  
HETATM   18  C11 UNL     1       2.541   1.405   0.295  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.641   2.693   0.825  1.00  0.00           O  
HETATM   20  C12 UNL     1       3.750   0.587   0.084  1.00  0.00           C  
HETATM   21  C13 UNL     1       4.997   1.171   0.207  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.192   2.418   0.688  1.00  0.00           O  
HETATM   23  C14 UNL     1       6.087   0.384  -0.202  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.894  -0.877  -0.688  1.00  0.00           C  
HETATM   25  C16 UNL     1       4.633  -1.424  -0.791  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.540  -0.691  -0.399  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.178  -1.271  -0.315  1.00  0.00           C  
HETATM   28  C19 UNL     1       2.080  -2.604  -1.013  1.00  0.00           C  
HETATM   29  O8  UNL     1       1.980  -1.530   1.081  1.00  0.00           O  
HETATM   30  C20 UNL     1       1.158  -0.296  -0.703  1.00  0.00           C  
HETATM   31  C21 UNL     1      -0.256  -0.721  -0.784  1.00  0.00           C  
HETATM   32  O9  UNL     1      -0.831  -0.243  -1.994  1.00  0.00           O  
HETATM   33  C22 UNL     1      -1.167  -0.300   0.330  1.00  0.00           C  
HETATM   34  H1  UNL     1      -4.778  -2.778   0.950  1.00  0.00           H  
HETATM   35  H2  UNL     1      -3.676  -3.758  -0.128  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.303  -2.180  -0.705  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.750  -0.916   2.537  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.251  -2.615   2.707  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.992  -2.282   2.515  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.528  -1.193  -1.036  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.223   4.377  -0.536  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.952   3.773  -2.209  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.719   3.404  -1.393  1.00  0.00           H  
HETATM   44  H11 UNL     1      -0.459   0.991   2.475  1.00  0.00           H  
HETATM   45  H12 UNL     1       2.231   2.987   1.688  1.00  0.00           H  
HETATM   46  H13 UNL     1       4.731   3.166   1.032  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.068   0.807  -0.120  1.00  0.00           H  
HETATM   48  H15 UNL     1       6.776  -1.456  -0.998  1.00  0.00           H  
HETATM   49  H16 UNL     1       4.493  -2.408  -1.178  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.855  -3.309  -0.635  1.00  0.00           H  
HETATM   51  H18 UNL     1       2.000  -2.535  -2.099  1.00  0.00           H  
HETATM   52  H19 UNL     1       1.122  -3.086  -0.650  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.481  -0.862   1.602  1.00  0.00           H  
HETATM   54  H21 UNL     1       1.434  -0.009  -1.796  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.324  -1.817  -0.853  1.00  0.00           H  
HETATM   56  H23 UNL     1      -0.577  -0.873  -2.731  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.792  -0.848   1.247  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4
CONECT    3   37   38   39
CONECT    4    5   33   40
CONECT    5    6    6    7
CONECT    7    8   11   11
CONECT    8    9   10   10
CONECT    9   41   42
CONECT   11   12   13
CONECT   12   43
CONECT   13   14   15   33
CONECT   14   44
CONECT   15   16   16   17
CONECT   17   18   18   30
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   21   26
CONECT   21   22   23
CONECT   22   46
CONECT   23   24   24   47
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27
CONECT   27   28   29   30
CONECT   28   50   51   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   32   33   55
CONECT   32   56
CONECT   33   57
END

HMDB0256024
     RDKit          3D
Oxyterracin
 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.9672   -2.7223    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -2.1152    0.7767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.9292    2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -0.8771    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6378    0.0874    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -0.2520    0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    1.4632   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5154    2.2430   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    3.5724   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.7533   -0.9772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    1.9618   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    3.2628   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    1.1613    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    1.3369    2.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.7806    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    3.0179    0.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    0.9766    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    1.4050    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6414    2.6931    0.8252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.5870    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    1.1705    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    2.4176    0.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    0.3843   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943   -0.8775   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332   -1.4241   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399   -0.6913   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1778   -1.2715   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -2.6040   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -1.5303    1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1581   -0.2964   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.7213   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8309   -0.2429   -1.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -0.2999    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -2.7777    0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -3.7580   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.1804   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502   -0.9157    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -2.6150    2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -2.2816    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -1.1928   -1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    4.3765   -0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    3.7728   -2.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    3.4044   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.9913    2.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    2.9870    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    3.1655    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0682    0.8065   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760   -1.4564   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -2.4079   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -3.3094   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004   -2.5347   -2.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216   -3.0863   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.8616    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.0087   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8171   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5766   -0.8732   -2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -0.8477    1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33  4  1  0
 33 13  1  0
 30 17  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 14 44  1  0
 19 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(Dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	Generator

Chemical Formula

C₂₂H₂₄N₂O₉

Average Molecular Weight

460.439

Monoisotopic Molecular Weight

460.148180361

IUPAC Name

4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O

InChI Identifier

InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)

InChI Key

OWFJMIVZYSDULZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Anthracene carboxylic acid or derivatives
1-naphthol
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Aralkylamine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Cyclic ketone
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Ketone
Polyol
Carboxylic acid derivative
Enol
Organic oxide
Organic oxygen compound
Organopnictogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.93	ALOGPS
logP	-4.9	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	6.15	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	201.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.23 m³·mol⁻¹	ChemAxon
Polarizability	44.7 Å³	ChemAxon
Number of Rings	4	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]+	201.633	30932474
DeepCCS	[M-H]-	199.237	30932474
DeepCCS	[M-2H]-	232.121	30932474
DeepCCS	[M+Na]+	207.545	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyterracin	CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O	4507.3	Standard polar	33892256
Oxyterracin	CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O	3214.7	Standard non polar	33892256
Oxyterracin	CN(C)C1C2C(O)C3C(=C(O)C4=C(C=CC=C4O)C3(C)O)C(=O)C2(O)C(O)=C(C(N)=O)C1=O	3846.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxyterracin,3TBDMS,isomer #23	CN(C)C1C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4C(C)(O)C3C(O)C12	4266.8	Semi standard non polar	33892256
Oxyterracin,3TBDMS,isomer #23	CN(C)C1C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4C(C)(O)C3C(O)C12	4223.5	Standard non polar	33892256
Oxyterracin,3TBDMS,isomer #23	CN(C)C1C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C4=C(O)C=CC=C4C(C)(O)C3C(O)C12	4952.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6294500000-9c9c514fe5cb0e92e22c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyterracin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 30V, Negative-QTOF	splash10-00di-0349000000-45cfaf287344fe120d20	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 15V, Negative-QTOF	splash10-0a4i-0001900000-2857a845a8a0d9f3657f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 45V, Negative-QTOF	splash10-0h99-0892000000-26ed64ce82e71c91d1ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 60V, Negative-QTOF	splash10-0h2r-1960000000-4807c49e359bc7282aee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 60V, Positive-QTOF	splash10-0udi-2291000000-c52d3d357fd7bf737892	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 45V, Positive-QTOF	splash10-0udi-1296000000-797d7156f27e20a9e2ab	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 15V, Positive-QTOF	splash10-01r6-0000900000-99b86d2062a7471fe398	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxyterracin 30V, Positive-QTOF	splash10-004i-0023900000-3b6af354fa622cf4776d	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 10V, Positive-QTOF	splash10-002f-0000900000-da39983197f199b0cc13	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 20V, Positive-QTOF	splash10-004l-0000900000-694fa465199ad8b3c802	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 40V, Positive-QTOF	splash10-056r-3339800000-40f9d1628077aae4aef9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 10V, Negative-QTOF	splash10-0a4i-0001900000-441883592c53292de7de	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 20V, Negative-QTOF	splash10-0295-0246900000-d4579255742f2db7582f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyterracin 40V, Negative-QTOF	splash10-001c-7396000000-3421b9b37ea2d660ab2c	2019-02-23	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

29786131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54686003

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 Oxyterracin (HMDB0256024)

MOL for HMDB0256024 (Oxyterracin)

3D MOL for HMDB0256024 (Oxyterracin)

3D SDF for HMDB0256024 (Oxyterracin)

3D-SDF for HMDB0256024 (Oxyterracin)

PDB for HMDB0256024 (Oxyterracin)

3D PDB for HMDB0256024 (Oxyterracin)

SMILES for HMDB0256024 (Oxyterracin)

INCHI for HMDB0256024 (Oxyterracin)

Structure for HMDB0256024 (Oxyterracin)

3D Structure for HMDB0256024 (Oxyterracin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra