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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:16:20 UTC

Update Date

2021-09-26 23:12:36 UTC

HMDB ID

HMDB0256718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Metapro

Description

2-{[hydroxy({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methylidene]amino}-3-methylbutanimidic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-{[hydroxy({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methylidene]amino}-3-methylbutanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metapro is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metapro 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


  Mrv1652309112119162D          

 30 32  0  0  0  0            999 V2000
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9647   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3415    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5896   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202    0.5105    0.0000 C   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END

HMDB0256718
     RDKit          3D
Metapro
 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.6439    1.3623    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.8925    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.4314    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    2.1066    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.5293    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.8373    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.7741   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    0.2299    0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.4675    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.1558    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.2692   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.1524    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.9117    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -2.4326    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -2.7751   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.5402    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    4.0366   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.1439   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.7990   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    3.4206   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.6866   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.7685   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.9863   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.6194   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.4222    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.0856    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -1.6480   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -2.9684   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -3.5391   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -3.8566    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    1.9886    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.3869    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    1.1307    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.3777    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.9652   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3035    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4204   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -0.1632    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.7018   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -1.9677    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.9884    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.2220   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.5550    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6755   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -2.6636    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -3.8412   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    4.1079    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.7109    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    4.8359    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.6511   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    3.3883   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    4.9344   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.4672   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.1091   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.0603   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    1.8168   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3821    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.9066    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -0.3595    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.0333   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809   -2.9449   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -3.3736   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -4.6068   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -4.9125    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -3.7269    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -3.6475    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 21  3  1  0
 25 22  1  0
 20 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
M  END


  Mrv1652309112119162D          

 30 32  0  0  0  0            999 V2000
    3.6020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9647   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2469    0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0593    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3415    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5896   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5202    0.5105    0.0000 C   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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256718

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)NC(C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)

> <INCHI_KEY>
QBDVVYNLLXGUGN-UHFFFAOYSA-N

> <FORMULA>
C22H36N2O6

> <MOLECULAR_WEIGHT>
424.538

> <EXACT_MASS>
424.257336887

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54748996385996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(1-carbamoyl-2-methylpropyl)carbamate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.0686739583333322

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.484526673074395

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445682278098559

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5960804425701274

> <JCHEM_POLAR_SURFACE_AREA>
115.71000000000001

> <JCHEM_REFRACTIVITY>
110.4254

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(1-carbamoyl-2-methylpropyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256718
     RDKit          3D
Metapro
 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.6439    1.3623    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.8925    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.4314    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    2.1066    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.5293    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.8373    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.7741   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    0.2299    0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.4675    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.1558    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.2692   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.1524    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.9117    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -2.4326    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -2.7751   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.5402    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    4.0366   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.1439   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.7990   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    3.4206   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.6866   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.7685   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.9863   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.6194   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.4222    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.0856    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -1.6480   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -2.9684   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -3.5391   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -3.8566    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    1.9886    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.3869    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    1.1307    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.3777    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.9652   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3035    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4204   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -0.1632    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.7018   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -1.9677    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.9884    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.2220   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.5550    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6755   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -2.6636    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -3.8412   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    4.1079    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.7109    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    4.8359    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.6511   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    3.3883   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    4.9344   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.4672   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.1091   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.0603   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    1.8168   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3821    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.9066    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -0.3595    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.0333   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809   -2.9449   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -3.3736   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -4.6068   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -4.9125    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -3.7269    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -3.6475    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 21  3  1  0
 25 22  1  0
 20 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  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       6.724  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.264  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.034  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -3.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.034  -1.897   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.574  -4.565   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.344  -3.231   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.574  -1.897   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.884  -3.231   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.884  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.654   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.194   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.194   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.527   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.194  -1.897   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.964  -3.231   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.194  -4.565   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.504  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.951  -1.090   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.771  -2.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      20.467  -0.823   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.994   0.624   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.511   0.892   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.037   2.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.501  -0.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.771   0.953   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15   17                                                       
CONECT   17   16   15                                                       
CONECT   18   15   19   22                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   18   23   24   30                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   22                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0256718
HETATM    1  C1  UNL     1      -0.644   1.362   2.892  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.731   1.892   1.696  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.480   1.431   0.509  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.864   2.107   0.061  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.908   1.529   0.784  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.916   0.837   0.127  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.815   0.774  -1.143  1.00  0.00           O  
HETATM    8  N1  UNL     1       4.002   0.230   0.806  1.00  0.00           N  
HETATM    9  C5  UNL     1       4.998  -0.467   0.025  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.312   0.156   0.209  1.00  0.00           C  
HETATM   11  N2  UNL     1       7.503  -0.269  -0.403  1.00  0.00           N  
HETATM   12  O4  UNL     1       6.400   1.152   0.972  1.00  0.00           O  
HETATM   13  C7  UNL     1       4.958  -1.912   0.451  1.00  0.00           C  
HETATM   14  C8  UNL     1       3.562  -2.433   0.168  1.00  0.00           C  
HETATM   15  C9  UNL     1       5.930  -2.775  -0.291  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.616   3.540   0.385  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.575   4.037  -0.297  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.678   3.144  -0.684  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.548   3.799  -1.735  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.021   3.421  -0.534  1.00  0.00           O  
HETATM   21  C14 UNL     1      -1.396   1.687  -0.641  1.00  0.00           C  
HETATM   22  C15 UNL     1      -2.570   0.768  -0.687  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.516   0.986  -1.879  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.039  -0.619  -1.004  1.00  0.00           O  
HETATM   25  C17 UNL     1      -2.679  -0.422   0.173  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.854  -1.086   0.707  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.895  -1.648  -0.101  1.00  0.00           C  
HETATM   28  C20 UNL     1      -5.183  -2.968  -0.106  1.00  0.00           C  
HETATM   29  C21 UNL     1      -6.254  -3.539  -0.939  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.369  -3.857   0.775  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.924   1.989   3.767  1.00  0.00           H  
HETATM   32  H2  UNL     1      -1.137   0.387   3.114  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.453   1.131   3.098  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.153   0.378   0.479  1.00  0.00           H  
HETATM   35  H5  UNL     1       0.921   1.965  -1.017  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.048   0.304   1.833  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.749  -0.420  -1.052  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.424  -0.163   0.062  1.00  0.00           H  
HETATM   39  H9  UNL     1       7.468  -0.702  -1.346  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.154  -1.968   1.528  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.808  -1.988   0.850  1.00  0.00           H  
HETATM   42  H12 UNL     1       3.272  -2.222  -0.868  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.583  -3.555   0.282  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.863  -2.675  -1.376  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.976  -2.664   0.103  1.00  0.00           H  
HETATM   46  H16 UNL     1       5.661  -3.841  -0.054  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.527   4.108   0.046  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.626   3.711   1.499  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.031   4.836   0.368  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.236   4.651  -1.189  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.684   3.388  -2.711  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.519   4.934  -1.815  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.791   1.467  -1.575  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.097   0.109  -2.156  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.797   1.060  -2.754  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.191   1.817  -1.760  1.00  0.00           H  
HETATM   57  H27 UNL     1      -1.900  -0.382   1.016  1.00  0.00           H  
HETATM   58  H28 UNL     1      -3.525  -1.907   1.423  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.352  -0.359   1.430  1.00  0.00           H  
HETATM   60  H30 UNL     1      -5.516  -1.033  -0.741  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.281  -2.945  -1.890  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.220  -3.374  -0.439  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.052  -4.607  -1.150  1.00  0.00           H  
HETATM   64  H34 UNL     1      -4.640  -4.913   0.598  1.00  0.00           H  
HETATM   65  H35 UNL     1      -3.287  -3.727   0.534  1.00  0.00           H  
HETATM   66  H36 UNL     1      -4.552  -3.647   1.839  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   21   34
CONECT    4    5   16   35
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   36
CONECT    9   10   13   37
CONECT   10   11   12   12
CONECT   11   38   39
CONECT   13   14   15   40
CONECT   14   41   42   43
CONECT   15   44   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   20   21
CONECT   19   20   51   52
CONECT   21   22   53
CONECT   22   23   24   25
CONECT   23   54   55   56
CONECT   24   25
CONECT   25   26   57
CONECT   26   27   58   59
CONECT   27   28   28   60
CONECT   28   29   30
CONECT   29   61   62   63
CONECT   30   64   65   66
END

HMDB0256718
     RDKit          3D
Metapro
 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.6439    1.3623    2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    1.8925    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    1.4314    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    2.1066    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.5293    0.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    0.8373    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    0.7741   -1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    0.2299    0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983   -0.4675    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    0.1558    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.2692   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    1.1524    0.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584   -1.9117    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -2.4326    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -2.7751   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.5402    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    4.0366   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    3.1439   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    3.7990   -1.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    3.4206   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    1.6866   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.7685   -0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5161    0.9863   -1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.6194   -1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6791   -0.4222    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -1.0856    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -1.6480   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1825   -2.9684   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2540   -3.5391   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685   -3.8566    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    1.9886    3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.3869    3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528    1.1307    3.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.3777    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209    1.9652   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476    0.3035    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491   -0.4204   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236   -0.1632    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -0.7018   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -1.9677    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.9884    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.2220   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -3.5550    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.6755   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -2.6636    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606   -3.8412   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273    4.1079    0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    3.7109    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    4.8359    0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355    4.6511   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    3.3883   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    4.9344   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    1.4672   -1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    0.1091   -2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    1.0603   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    1.8168   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -0.3821    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252   -1.9066    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -0.3595    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5164   -1.0333   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809   -2.9449   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197   -3.3736   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -4.6068   -1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397   -4.9125    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872   -3.7269    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5515   -3.6475    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 21  3  1  0
 25 22  1  0
 20 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[hydroxy({5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl}oxy)methylidene]amino}-3-methylbutanimidate	Generator

Chemical Formula

C₂₂H₃₆N₂O₆

Average Molecular Weight

424.538

Monoisotopic Molecular Weight

424.257336887

IUPAC Name

5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(1-carbamoyl-2-methylpropyl)carbamate

Traditional Name

5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(1-carbamoyl-2-methylpropyl)carbamate

CAS Registry Number

Not Available

SMILES

COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)NC(C(C)C)C(N)=O

InChI Identifier

InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)

InChI Key

QBDVVYNLLXGUGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Fatty amide
Fatty acyl
Carbamic acid ester
Carboxamide group
Primary carboxylic acid amide
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.07	ALOGPS
logP	2.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.71 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.43 m³·mol⁻¹	ChemAxon
Polarizability	46.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.553	30932474
DeepCCS	[M-H]-	199.165	30932474
DeepCCS	[M-2H]-	233.486	30932474
DeepCCS	[M+Na]+	208.714	30932474
AllCCS	[M+H]+	202.9	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	204.3	32859911
AllCCS	[M+Na-2H]-	205.6	32859911
AllCCS	[M+HCOO]-	207.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Metapro	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)NC(C(C)C)C(N)=O	3277.4	Standard polar	33892256
Metapro	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)NC(C(C)C)C(N)=O	2576.2	Standard non polar	33892256
Metapro	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)NC(C(C)C)C(N)=O	2962.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Metapro,1TMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2853.9	Semi standard non polar	33892256
Metapro,1TMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2852.3	Standard non polar	33892256
Metapro,1TMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3810.1	Standard polar	33892256
Metapro,1TMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2844.5	Semi standard non polar	33892256
Metapro,1TMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2806.2	Standard non polar	33892256
Metapro,1TMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	4028.1	Standard polar	33892256
Metapro,2TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2827.6	Semi standard non polar	33892256
Metapro,2TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2951.1	Standard non polar	33892256
Metapro,2TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3587.8	Standard polar	33892256
Metapro,2TMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2893.9	Semi standard non polar	33892256
Metapro,2TMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2981.4	Standard non polar	33892256
Metapro,2TMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3641.6	Standard polar	33892256
Metapro,3TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2916.2	Semi standard non polar	33892256
Metapro,3TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3093.9	Standard non polar	33892256
Metapro,3TMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)C)[Si](C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3385.0	Standard polar	33892256
Metapro,1TBDMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3067.5	Semi standard non polar	33892256
Metapro,1TBDMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3035.8	Standard non polar	33892256
Metapro,1TBDMS,isomer #1	COC1C(OC(=O)NC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3844.6	Standard polar	33892256
Metapro,1TBDMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3104.2	Semi standard non polar	33892256
Metapro,1TBDMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	2997.9	Standard non polar	33892256
Metapro,1TBDMS,isomer #2	COC1C(OC(=O)N(C(C(N)=O)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	4047.8	Standard polar	33892256
Metapro,2TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3294.1	Semi standard non polar	33892256
Metapro,2TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3302.1	Standard non polar	33892256
Metapro,2TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3701.7	Standard polar	33892256
Metapro,2TBDMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3386.1	Semi standard non polar	33892256
Metapro,2TBDMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3330.2	Standard non polar	33892256
Metapro,2TBDMS,isomer #2	COC1C(OC(=O)NC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3726.4	Standard polar	33892256
Metapro,3TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3631.1	Semi standard non polar	33892256
Metapro,3TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3609.4	Standard non polar	33892256
Metapro,3TBDMS,isomer #1	COC1C(OC(=O)N(C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)CCC2(CO2)C1C1(C)OC1CC=C(C)C	3560.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Metapro GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o3-9564000000-2ec48473bc7215ebb037	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Metapro GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10752503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22016536

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 Metapro (HMDB0256718)

MOL for HMDB0256718 (Metapro)

3D MOL for HMDB0256718 (Metapro)

3D SDF for HMDB0256718 (Metapro)

3D-SDF for HMDB0256718 (Metapro)

PDB for HMDB0256718 (Metapro)

3D PDB for HMDB0256718 (Metapro)

SMILES for HMDB0256718 (Metapro)

INCHI for HMDB0256718 (Metapro)

Structure for HMDB0256718 (Metapro)

3D Structure for HMDB0256718 (Metapro)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra