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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:47:54 UTC

Update Date

2021-09-26 23:13:16 UTC

HMDB ID

HMDB0257112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Raticate

Description

Raticate, also known as raticic acid or shoxin, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Raticate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Raticate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Raticate 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

  Mrv1652309112119482D          

 39 45  0  0  0  0            999 V2000
    4.1857    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 12  1  0  0  0  0
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  9 14  1  0  0  0  0
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 13 18  1  0  0  0  0
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 11 20  1  0  0  0  0
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 21 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 20 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END

HMDB0257112
     RDKit          3D
Raticate
 64 70  0  0  0  0  0  0  0  0999 V2000
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    1.7466   -1.6118   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.2683   -3.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.2991   -3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    1.3966   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.5463   -2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.1160   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.0375   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.7779    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.0308    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -0.0173   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.3321   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    2.0860   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.4803   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.1431   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5992   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4452   -2.3162    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -2.8490    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -2.1713    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2366    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7287    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    3.0883    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.9803    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    3.4565   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    2.1084   -0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.8534   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.2341   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8779    2.0414   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6892    1.9682    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1290    5.0657    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    4.1044   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -2.6735   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
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 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
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 20 21  1  0
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  8 23  2  0
 23 24  1  0
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 38 33  1  0
 16 11  1  0
 22 17  1  0
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 39 64  1  0
M  END

  Mrv1652309112119482D          

 39 45  0  0  0  0            999 V2000
    4.1857    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7880    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 20 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257112

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)

> <INCHI_KEY>
DNTHHIVFNQZZRD-UHFFFAOYSA-N

> <FORMULA>
C33H25N3O3

> <MOLECULAR_WEIGHT>
511.581

> <EXACT_MASS>
511.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.74225783656772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[hydroxy(phenyl)(pyridin-2-yl)methyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.3901535469999997

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.25427203738043

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.399037346437847

> <JCHEM_PKA_STRONGEST_BASIC>
4.247195166348173

> <JCHEM_POLAR_SURFACE_AREA>
92.18

> <JCHEM_REFRACTIVITY>
156.273

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257112
     RDKit          3D
Raticate
 64 70  0  0  0  0  0  0  0  0999 V2000
    2.6512   -2.4572   -3.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.6118   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.2683   -3.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.2991   -3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    1.3966   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.5463   -2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.1160   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.0375   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.7779    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.0308    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -0.0173   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.3321   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    2.0860   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.4803   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.1431   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5992   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.2039    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    0.7275    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.2371    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.8071    4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.1138    3.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.5814    2.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -2.2718   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -2.1352   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.7479   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.2077    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.9747    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -0.4906    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.1220    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -2.3162    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -2.8490    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -2.1713    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2366    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7287    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    3.0883    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.9803    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    3.4565   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    2.1084   -0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.8534   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.2341   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.7076   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.9208   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -2.4207    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.9010   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    3.1617   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    2.0414   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447   -0.3284   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.6509   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.0986    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.9682    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.1766    5.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.4627    4.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -3.1896   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.9029   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.4395   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7286    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -2.8167    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.7874    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -2.6169    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.0614    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.5062    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    5.0657    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    4.1044   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -2.6735   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 24 39  1  0
 39  2  1  0
 39  6  1  0
 25  7  1  0
 32 27  1  0
 38 33  1  0
 16 11  1  0
 22 17  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 39 64  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       7.813   5.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.190   3.742   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.989   2.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.524   3.397   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.204   4.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.349   5.934   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.561   2.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.915   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.927   0.146   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.262   5.350   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.184   4.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.428   5.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.888   5.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.118   7.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.888   8.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.428   8.384   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.198   7.050   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.531   5.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.865   7.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.199   6.693   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.199   5.153   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.865   4.383   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       6.051   2.498   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.700   0.861   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.165   0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.485  -1.122   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.341  -2.152   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.876  -1.676   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       3.556  -0.170   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   34                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21   27   33                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   20                                                            
CONECT   34    7   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

COMPND    HMDB0257112
HETATM    1  O1  UNL     1       2.651  -2.457  -3.326  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.747  -1.612  -3.160  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.806  -0.268  -3.601  1.00  0.00           N  
HETATM    4  C2  UNL     1       0.527   0.299  -3.375  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.168   1.397  -3.880  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.285  -0.546  -2.501  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.327  -0.116  -1.059  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.288  -1.038  -0.371  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.561  -0.778   0.330  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.240  -2.031   0.546  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.503  -0.017  -0.555  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.318   1.332  -0.749  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.159   2.086  -1.565  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.215   1.480  -2.209  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.414   0.143  -2.028  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.566  -0.599  -1.210  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.440  -0.204   1.684  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.503   0.728   2.064  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.442   1.237   3.366  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.329   0.807   4.298  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.257  -0.114   3.927  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.295  -0.581   2.687  1.00  0.00           N  
HETATM   23  C18 UNL     1      -0.752  -2.272  -0.482  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.637  -2.135  -1.002  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.948  -0.748  -0.551  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.957  -0.208   0.052  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.117  -0.975   0.481  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.407  -0.491   0.233  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.550  -1.122   0.614  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.445  -2.316   1.286  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.205  -2.849   1.563  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.050  -2.171   1.157  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.011   1.237   0.348  1.00  0.00           C  
HETATM   34  C29 UNL     1       2.535   1.729   1.519  1.00  0.00           C  
HETATM   35  C30 UNL     1       2.585   3.088   1.778  1.00  0.00           C  
HETATM   36  C31 UNL     1       2.098   3.980   0.836  1.00  0.00           C  
HETATM   37  C32 UNL     1       1.580   3.457  -0.329  1.00  0.00           C  
HETATM   38  N3  UNL     1       1.547   2.108  -0.547  1.00  0.00           N  
HETATM   39  C33 UNL     1       0.474  -1.853  -2.485  1.00  0.00           C  
HETATM   40  H1  UNL     1       2.650   0.234  -4.026  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.302  -0.708  -2.921  1.00  0.00           H  
HETATM   42  H3  UNL     1      -0.437   0.921  -0.885  1.00  0.00           H  
HETATM   43  H4  UNL     1      -2.746  -2.421   1.312  1.00  0.00           H  
HETATM   44  H5  UNL     1      -2.515   1.901  -0.282  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.976   3.162  -1.693  1.00  0.00           H  
HETATM   46  H7  UNL     1      -5.878   2.041  -2.846  1.00  0.00           H  
HETATM   47  H8  UNL     1      -6.245  -0.328  -2.535  1.00  0.00           H  
HETATM   48  H9  UNL     1      -4.744  -1.651  -1.085  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.785   1.099   1.384  1.00  0.00           H  
HETATM   50  H11 UNL     1      -0.689   1.968   3.620  1.00  0.00           H  
HETATM   51  H12 UNL     1      -2.312   1.177   5.311  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.976  -0.463   4.682  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.264  -3.190  -0.231  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.318  -2.903  -0.756  1.00  0.00           H  
HETATM   55  H16 UNL     1       4.485   0.440  -0.291  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.538  -0.729   0.412  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.373  -2.817   1.588  1.00  0.00           H  
HETATM   58  H19 UNL     1       4.126  -3.787   2.092  1.00  0.00           H  
HETATM   59  H20 UNL     1       2.118  -2.617   1.406  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.923   1.061   2.273  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.990   3.506   2.687  1.00  0.00           H  
HETATM   62  H23 UNL     1       2.129   5.066   1.024  1.00  0.00           H  
HETATM   63  H24 UNL     1       1.185   4.104  -1.101  1.00  0.00           H  
HETATM   64  H25 UNL     1      -0.116  -2.673  -2.920  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   39
CONECT    3    4   40
CONECT    4    5    5    6
CONECT    6    7   39   41
CONECT    7    8   25   42
CONECT    8    9   23   23
CONECT    9   10   11   17
CONECT   10   43
CONECT   11   12   12   16
CONECT   12   13   44
CONECT   13   14   14   45
CONECT   14   15   46
CONECT   15   16   16   47
CONECT   16   48
CONECT   17   18   18   22
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   23   24   53
CONECT   24   25   39   54
CONECT   25   26   26
CONECT   26   27   33
CONECT   27   28   28   32
CONECT   28   29   55
CONECT   29   30   30   56
CONECT   30   31   57
CONECT   31   32   32   58
CONECT   32   59
CONECT   33   34   34   38
CONECT   34   35   60
CONECT   35   36   36   61
CONECT   36   37   62
CONECT   37   38   38   63
CONECT   39   64
END

HMDB0257112
     RDKit          3D
Raticate
 64 70  0  0  0  0  0  0  0  0999 V2000
    2.6512   -2.4572   -3.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -1.6118   -3.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -0.2683   -3.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269    0.2991   -3.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    1.3966   -3.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846   -0.5463   -2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3266   -0.1160   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.0375   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -0.7779    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.0308    0.5464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029   -0.0173   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.3321   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    2.0860   -1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    1.4803   -2.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4140    0.1431   -2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.5992   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398   -0.2039    1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034    0.7275    2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.2371    3.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    0.8071    4.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569   -0.1138    3.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.5814    2.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -2.2718   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -2.1352   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482   -0.7479   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -0.2077    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -0.9747    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069   -0.4906    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.1220    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -2.3162    1.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054   -2.8490    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -2.1713    1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113    1.2366    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7287    1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    3.0883    1.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    3.9803    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    3.4565   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    2.1084   -0.5474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.8534   -2.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.2341   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.7076   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368    0.9208   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -2.4207    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    1.9010   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759    3.1617   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8779    2.0414   -2.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447   -0.3284   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -1.6509   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.0986    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.9682    3.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    1.1766    5.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765   -0.4627    4.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -3.1896   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -2.9029   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.4395   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.7286    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -2.8167    1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -3.7874    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -2.6169    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.0614    2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.5062    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    5.0657    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    4.1044   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162   -2.6735   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 24 39  1  0
 39  2  1  0
 39  6  1  0
 25  7  1  0
 32 27  1  0
 38 33  1  0
 16 11  1  0
 22 17  1  0
  3 40  1  0
  6 41  1  0
  7 42  1  0
 10 43  1  0
 12 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 23 53  1  0
 24 54  1  0
 28 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
 32 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 37 63  1  0
 39 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Raticic acid	Generator
5-(alpha-Hydroxy-alpha-2-pyridylbenzyl)-7- (alpha-2-pyridylbenzylidene)-5-norbornene-2,3- dicarboximide	HMDB
Shoxin	HMDB
Norbormide monohydrochloride	HMDB
Norbormide, (3aalpha,4alpha,5(r*),7alpha,7aalpha,8E)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4alpha,5(r*),7alpha,7aalpha,8Z)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4alpha,5(s*),7alpha,7aalpha,8E)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4alpha,5(s*),7alpha,7aalpha,8Z)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4beta,5(r*),7beta,7aalpha,8E)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4beta,5(s*),7beta,7aalpha,8E)-(+-)-isomer	HMDB
Norbormide, (3aalpha,4beta,5(s*),7beta,7aalpha,8Z)-(+-)-isomer	HMDB
Norbormide, (8Z)-isomer	HMDB

Chemical Formula

C₃₃H₂₅N₃O₃

Average Molecular Weight

511.581

Monoisotopic Molecular Weight

511.189591677

IUPAC Name

8-[hydroxy(phenyl)(pyridin-2-yl)methyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

Traditional Name

8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione

CAS Registry Number

Not Available

SMILES

OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=CC=CC=N1

InChI Identifier

InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)

InChI Key

DNTHHIVFNQZZRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Isoindolone
Isoindoline
Isoindole or derivatives
Monocyclic benzene moiety
Pyridine
Pyrrolidone
2-pyrrolidone
Benzenoid
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrolidine
Heteroaromatic compound
Tertiary alcohol
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.05	ALOGPS
logP	3.39	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	10.4	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.27 m³·mol⁻¹	ChemAxon
Polarizability	53.74 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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]+	206.416	30932474
DeepCCS	[M-H]-	204.02	30932474
DeepCCS	[M-2H]-	236.905	30932474
DeepCCS	[M+Na]+	212.328	30932474
AllCCS	[M+H]+	228.6	32859911
AllCCS	[M+H-H2O]+	226.6	32859911
AllCCS	[M+NH4]+	230.5	32859911
AllCCS	[M+Na]+	231.0	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	225.5	32859911
AllCCS	[M+HCOO]-	226.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Raticate	OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=CC=CC=N1	5895.7	Standard polar	33892256
Raticate	OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=CC=CC=N1	4429.3	Standard non polar	33892256
Raticate	OC(C1=CC2C3C(C1C2=C(C1=CC=CC=C1)C1=CC=CC=N1)C(=O)NC3=O)(C1=CC=CC=C1)C1=CC=CC=N1	4559.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Raticate,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	4180.8	Semi standard non polar	33892256
Raticate,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	3243.8	Standard non polar	33892256
Raticate,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	5182.1	Standard polar	33892256
Raticate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	4591.2	Semi standard non polar	33892256
Raticate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	3716.8	Standard non polar	33892256
Raticate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC2C(=C(C3=CC=CC=C3)C3=CC=CC=N3)C1C1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)C21)(C1=CC=CC=C1)C1=CC=CC=N1	5115.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Raticate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raticate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raticate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Raticate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

13217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

List of generation I Pokémon

METLIN ID

Not Available

PubChem Compound

13814

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 Raticate (HMDB0257112)

MOL for HMDB0257112 (Raticate)

3D MOL for HMDB0257112 (Raticate)

3D SDF for HMDB0257112 (Raticate)

3D-SDF for HMDB0257112 (Raticate)

PDB for HMDB0257112 (Raticate)

3D PDB for HMDB0257112 (Raticate)

SMILES for HMDB0257112 (Raticate)

INCHI for HMDB0257112 (Raticate)

Structure for HMDB0257112 (Raticate)

3D Structure for HMDB0257112 (Raticate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra