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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:11 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251539

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dmg-mino

Description

Dmg-mino 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 a significant number of articles have been published on Dmg-mino. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dmg-mino is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dmg-mino 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

  Mrv1652309112110542D          

 40 43  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 29 30  2  0  0  0  0
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 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END

HMDB0251539
     RDKit          3D
Dmg-mino
 75 78  0  0  0  0  0  0  0  0999 V2000
    9.6151    0.1838    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    0.0084    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7462    0.1652    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9646   -0.7719   -2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -2.0388   -3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
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 40 74  1  0
 40 75  1  0
M  END

  Mrv1652309112110542D          

 40 43  0  0  0  0            999 V2000
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 20 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
  8 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  9 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251539

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CC(=O)NC1=C(O)C2=C(CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C2O)C(=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34-35,38,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)

> <INCHI_KEY>
HZACOPMRVHUEFI-UHFFFAOYSA-N

> <FORMULA>
C27H35N5O8

> <MOLECULAR_WEIGHT>
557.604

> <EXACT_MASS>
557.248563107

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.19737504926104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-bis(dimethylamino)-9-[2-(dimethylamino)acetamido]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-4.456606685624515

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.782101899772874

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5098633501386924

> <JCHEM_PKA_STRONGEST_BASIC>
6.83163041796858

> <JCHEM_POLAR_SURFACE_AREA>
196.97000000000003

> <JCHEM_REFRACTIVITY>
150.66379999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-bis(dimethylamino)-9-[2-(dimethylamino)acetamido]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251539
     RDKit          3D
Dmg-mino
 75 78  0  0  0  0  0  0  0  0999 V2000
    9.6151    0.1838    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    0.0084    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    0.7517   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.1939    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.0127    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -0.2703   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    0.1652    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.0335    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.2915   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.4264   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.7719   -2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -2.0388   -3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    0.1285   -3.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.2230   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.1185    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.2466    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.5627    2.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.4340    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7730    2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.4142    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.7394    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.2731    2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    0.4266    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    1.3852    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.8910    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.6444    2.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -1.3661    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -2.6502    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425   -3.1470    0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -3.3249    2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -0.5309    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -0.4738    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    0.2149   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.3529   -1.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    2.3991   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    1.8638   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.4634   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.5735   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.1643   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.4594   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100    0.8818    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.6184    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374   -0.8123    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    0.1523   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    1.5750   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787    1.2487   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.1536    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.5858    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    0.4070    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.4680   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.9595   -3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.5543   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.7404   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    1.1212   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.4038   -4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.1342   -4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.7506    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.7471    3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.1843    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.5185    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9859   -3.3722    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679   -3.2980   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   -0.5114   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    3.1024   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    3.0388   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    2.0843    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    1.0325   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    2.5957   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    2.4153   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.4926   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.4147    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.8880   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    1.1764   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.0435   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -1.5680   -1.3266 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 16  8  1  0
 39 20  1  0
 40 14  1  0
 37 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 17 57  1  0
 19 58  1  0
 24 59  1  0
 26 60  1  0
 29 61  1  0
 29 62  1  0
 33 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  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      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10   40                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   15   22   27                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   10   26                                                  
CONECT   26   25                                                            
CONECT   27   21                                                            
CONECT   28   20                                                            
CONECT   29   19   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   16   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   11   36   37                                                  
CONECT   36   35    8                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    9                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0251539
HETATM    1  C1  UNL     1       9.615   0.184   1.635  1.00  0.00           C  
HETATM    2  N1  UNL     1       8.431   0.008   0.840  1.00  0.00           N  
HETATM    3  C2  UNL     1       8.471   0.752  -0.387  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.222   0.194   1.587  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.001   0.013   0.737  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.237  -0.270  -0.466  1.00  0.00           O  
HETATM    7  N2  UNL     1       4.746   0.165   1.321  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.478   0.034   0.686  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.313  -0.291  -0.620  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.084  -0.426  -1.235  1.00  0.00           C  
HETATM   11  N3  UNL     1       1.965  -0.772  -2.602  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.410  -2.039  -3.027  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.393   0.128  -3.677  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.938  -0.223  -0.497  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.070   0.118   0.856  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.310   0.247   1.455  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.469   0.563   2.738  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.157   0.434   1.581  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.095   0.773   2.939  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.329   0.414   1.004  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.506   0.739   1.832  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.352   1.273   2.952  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.852   0.427   1.319  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.719   1.385   1.866  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.342  -0.891   1.769  1.00  0.00           C  
HETATM   26  O6  UNL     1      -3.750  -1.644   2.763  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.441  -1.366   1.151  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.996  -2.650   1.528  1.00  0.00           C  
HETATM   29  N4  UNL     1      -7.142  -3.147   0.884  1.00  0.00           N  
HETATM   30  O7  UNL     1      -5.456  -3.325   2.429  1.00  0.00           O  
HETATM   31  C20 UNL     1      -6.016  -0.531   0.107  1.00  0.00           C  
HETATM   32  O8  UNL     1      -7.280  -0.474   0.034  1.00  0.00           O  
HETATM   33  C21 UNL     1      -5.160   0.215  -0.827  1.00  0.00           C  
HETATM   34  N5  UNL     1      -5.770   1.353  -1.440  1.00  0.00           N  
HETATM   35  C22 UNL     1      -6.175   2.399  -0.558  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.906   1.864  -2.480  1.00  0.00           C  
HETATM   37  C24 UNL     1      -3.841   0.463  -0.174  1.00  0.00           C  
HETATM   38  C25 UNL     1      -2.794  -0.573  -0.609  1.00  0.00           C  
HETATM   39  C26 UNL     1      -1.470   0.164  -0.435  1.00  0.00           C  
HETATM   40  C27 UNL     1      -0.362  -0.459  -1.161  1.00  0.00           C  
HETATM   41  H1  UNL     1       9.410   0.882   2.453  1.00  0.00           H  
HETATM   42  H2  UNL     1      10.415   0.618   0.968  1.00  0.00           H  
HETATM   43  H3  UNL     1       9.937  -0.812   2.010  1.00  0.00           H  
HETATM   44  H4  UNL     1       8.381   0.152  -1.297  1.00  0.00           H  
HETATM   45  H5  UNL     1       7.725   1.575  -0.367  1.00  0.00           H  
HETATM   46  H6  UNL     1       9.479   1.249  -0.442  1.00  0.00           H  
HETATM   47  H7  UNL     1       7.125   1.154   2.101  1.00  0.00           H  
HETATM   48  H8  UNL     1       7.226  -0.586   2.405  1.00  0.00           H  
HETATM   49  H9  UNL     1       4.742   0.407   2.360  1.00  0.00           H  
HETATM   50  H10 UNL     1       4.163  -0.468  -1.272  1.00  0.00           H  
HETATM   51  H11 UNL     1       0.401  -1.960  -3.467  1.00  0.00           H  
HETATM   52  H12 UNL     1       2.109  -2.554  -3.750  1.00  0.00           H  
HETATM   53  H13 UNL     1       1.353  -2.740  -2.169  1.00  0.00           H  
HETATM   54  H14 UNL     1       2.664   1.121  -3.323  1.00  0.00           H  
HETATM   55  H15 UNL     1       3.220  -0.404  -4.203  1.00  0.00           H  
HETATM   56  H16 UNL     1       1.542   0.134  -4.414  1.00  0.00           H  
HETATM   57  H17 UNL     1       1.945   0.751   3.492  1.00  0.00           H  
HETATM   58  H18 UNL     1      -0.145   1.747   3.229  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.813   1.184   2.841  1.00  0.00           H  
HETATM   60  H20 UNL     1      -3.258  -2.519   2.532  1.00  0.00           H  
HETATM   61  H21 UNL     1      -7.986  -3.372   1.427  1.00  0.00           H  
HETATM   62  H22 UNL     1      -7.168  -3.298  -0.149  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.948  -0.511  -1.674  1.00  0.00           H  
HETATM   64  H24 UNL     1      -6.805   3.102  -1.176  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.315   3.039  -0.235  1.00  0.00           H  
HETATM   66  H26 UNL     1      -6.823   2.084   0.260  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.393   1.033  -3.032  1.00  0.00           H  
HETATM   68  H28 UNL     1      -4.164   2.596  -2.081  1.00  0.00           H  
HETATM   69  H29 UNL     1      -5.495   2.415  -3.244  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.490   1.493  -0.469  1.00  0.00           H  
HETATM   71  H31 UNL     1      -2.788  -1.415   0.109  1.00  0.00           H  
HETATM   72  H32 UNL     1      -2.981  -0.888  -1.634  1.00  0.00           H  
HETATM   73  H33 UNL     1      -1.652   1.176  -0.899  1.00  0.00           H  
HETATM   74  H34 UNL     1      -0.340  -0.044  -2.219  1.00  0.00           H  
HETATM   75  H35 UNL     1      -0.518  -1.568  -1.327  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4
CONECT    3   44   45   46
CONECT    4    5   47   48
CONECT    5    6    6    7
CONECT    7    8   49
CONECT    8    9    9   16
CONECT    9   10   50
CONECT   10   11   14   14
CONECT   11   12   13
CONECT   12   51   52   53
CONECT   13   54   55   56
CONECT   14   15   40
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   57
CONECT   18   19   20   20
CONECT   19   58
CONECT   20   21   39
CONECT   21   22   22   23
CONECT   23   24   25   37
CONECT   24   59
CONECT   25   26   27   27
CONECT   26   60
CONECT   27   28   31
CONECT   28   29   30   30
CONECT   29   61   62
CONECT   31   32   32   33
CONECT   33   34   37   63
CONECT   34   35   36
CONECT   35   64   65   66
CONECT   36   67   68   69
CONECT   37   38   70
CONECT   38   39   71   72
CONECT   39   40   73
CONECT   40   74   75
END

HMDB0251539
     RDKit          3D
Dmg-mino
 75 78  0  0  0  0  0  0  0  0999 V2000
    9.6151    0.1838    1.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    0.0084    0.8403 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4710    0.7517   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    0.1939    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.0127    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -0.2703   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    0.1652    1.3206 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.0335    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.2915   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.4264   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -0.7719   -2.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099   -2.0388   -3.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3929    0.1285   -3.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -0.2230   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.1185    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.2466    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.5627    2.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.4340    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.7730    2.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3293    0.4142    1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    0.7394    1.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.2731    2.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524    0.4266    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    1.3852    1.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -0.8910    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.6444    2.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412   -1.3661    1.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959   -2.6502    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1425   -3.1470    0.8840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -3.3249    2.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0161   -0.5309    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796   -0.4738    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1601    0.2149   -0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700    1.3529   -1.4396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745    2.3991   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9055    1.8638   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.4634   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.5735   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.1643   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -0.4594   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4100    0.8818    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    0.6184    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9374   -0.8123    2.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3812    0.1523   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7252    1.5750   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4787    1.2487   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1249    1.1536    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261   -0.5858    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7421    0.4070    2.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.4680   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.9595   -3.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.5543   -3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.7404   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    1.1212   -3.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -0.4038   -4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421    0.1342   -4.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.7506    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448    1.7471    3.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.1843    2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -2.5185    2.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9859   -3.3722    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1679   -3.2980   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9478   -0.5114   -1.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    3.1024   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    3.0388   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226    2.0843    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928    1.0325   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    2.5957   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4949    2.4153   -3.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4897    1.4926   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.4147    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -0.8880   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    1.1764   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397   -0.0435   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -1.5680   -1.3266 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 16  8  1  0
 39 20  1  0
 40 14  1  0
 37 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  7 49  1  0
  9 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 17 57  1  0
 19 58  1  0
 24 59  1  0
 26 60  1  0
 29 61  1  0
 29 62  1  0
 33 63  1  0
 35 64  1  0
 35 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 38 72  1  0
 39 73  1  0
 40 74  1  0
 40 75  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4,7-Bis(dimethylamino)-9-{[2-(dimethylamino)-1-hydroxyethylidene]amino}-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboximidate	HMDB

Chemical Formula

C₂₇H₃₅N₅O₈

Average Molecular Weight

557.604

Monoisotopic Molecular Weight

557.248563107

IUPAC Name

4,7-bis(dimethylamino)-9-[2-(dimethylamino)acetamido]-1,10,11,12a-tetrahydroxy-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydrotetracene-2-carboxamide

Traditional Name

4,7-bis(dimethylamino)-9-[2-(dimethylamino)acetamido]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)CC(=O)NC1=C(O)C2=C(CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C2O)C(=C1)N(C)C

InChI Identifier

InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34-35,38,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)

InChI Key

HZACOPMRVHUEFI-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
1-naphthol
Naphthalene
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Cyclohexenone
Aralkylamine
Benzenoid
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Enol
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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)

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	0.15	ALOGPS
logP	-4.5	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	2.51	ChemAxon
pKa (Strongest Basic)	6.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	150.66 m³·mol⁻¹	ChemAxon
Polarizability	58.2 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.514	30932474
DeepCCS	[M-H]-	225.652	30932474
DeepCCS	[M-2H]-	258.891	30932474
DeepCCS	[M+Na]+	233.254	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dmg-mino	CN(C)CC(=O)NC1=C(O)C2=C(CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C2O)C(=C1)N(C)C	4624.0	Standard polar	33892256
Dmg-mino	CN(C)CC(=O)NC1=C(O)C2=C(CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C2O)C(=C1)N(C)C	4132.3	Standard non polar	33892256
Dmg-mino	CN(C)CC(=O)NC1=C(O)C2=C(CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C2O)C(=C1)N(C)C	4611.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dmg-mino,3TBDMS,isomer #12	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4815.9	Semi standard non polar	33892256
Dmg-mino,3TBDMS,isomer #12	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4680.1	Standard non polar	33892256
Dmg-mino,3TBDMS,isomer #12	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5993.8	Standard polar	33892256
Dmg-mino,3TBDMS,isomer #17	CN(C)CC(=O)NC1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O	4924.2	Semi standard non polar	33892256
Dmg-mino,3TBDMS,isomer #17	CN(C)CC(=O)NC1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O	4668.0	Standard non polar	33892256
Dmg-mino,3TBDMS,isomer #17	CN(C)CC(=O)NC1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O[Si](C)(C)C(C)(C)C)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O	5957.8	Standard polar	33892256
Dmg-mino,3TBDMS,isomer #5	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4827.5	Semi standard non polar	33892256
Dmg-mino,3TBDMS,isomer #5	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4647.2	Standard non polar	33892256
Dmg-mino,3TBDMS,isomer #5	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5983.1	Standard polar	33892256
Dmg-mino,3TBDMS,isomer #9	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4810.7	Semi standard non polar	33892256
Dmg-mino,3TBDMS,isomer #9	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4714.9	Standard non polar	33892256
Dmg-mino,3TBDMS,isomer #9	CN(C)CC(=O)N(C1=CC(N(C)C)=C2CC3CC4C(N(C)C)C(=O)C(C(N)=O)=C(O)C4(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C2=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5975.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dmg-mino GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	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 - Dmg-mino 10V, Positive-QTOF	splash10-052f-0000090000-b13794a83e4db235935f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dmg-mino 20V, Positive-QTOF	splash10-052f-0000960000-a21b668c664d39d66ec5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dmg-mino 40V, Positive-QTOF	splash10-0a4i-8002930000-4bb98c2654c3a3b7fdd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dmg-mino 10V, Negative-QTOF	splash10-0a4i-0000290000-ed4fcbdd73efd51e585b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dmg-mino 20V, Negative-QTOF	splash10-0abi-0003940000-66c5cfa6522befb32372	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dmg-mino 40V, Negative-QTOF	splash10-000l-3009320000-3f25de5c0f110a0b2d53	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54716692

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 Dmg-mino (HMDB0251539)

MOL for HMDB0251539 (Dmg-mino)

3D MOL for HMDB0251539 (Dmg-mino)

3D SDF for HMDB0251539 (Dmg-mino)

3D-SDF for HMDB0251539 (Dmg-mino)

PDB for HMDB0251539 (Dmg-mino)

3D PDB for HMDB0251539 (Dmg-mino)

SMILES for HMDB0251539 (Dmg-mino)

INCHI for HMDB0251539 (Dmg-mino)

Structure for HMDB0251539 (Dmg-mino)

3D Structure for HMDB0251539 (Dmg-mino)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra