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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:45:04 UTC

Update Date

2021-09-26 22:57:33 UTC

HMDB ID

HMDB0247693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid

Description

7-[3-({[(phenyl-C-hydroxycarbonimidoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on 7-[3-({[(phenyl-C-hydroxycarbonimidoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). [1s-[1alpha,2alpha(z),3alpha,4alpha]]-7-[3-[[2-[(phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 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


  Mrv1652309112102452D          

 28 30  0  0  0  0            999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   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
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0247693
     RDKit          3D
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazi...
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.5061    3.7926    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    2.7492   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    2.4677   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.6950   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.3398   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.6979   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.1640    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.0538    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.4377   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4322   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5798   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -3.6509    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -3.0312    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.5727    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.9047    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.0463   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.4373   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.5790    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    1.3858    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    2.1591    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.3472    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    1.4577    0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.2962    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    0.0419   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0495   -0.1414   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279    0.9497   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189    2.1697    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147    2.3653    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    1.5325   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    1.6703   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.7841    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    0.0282   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.2436    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.6275   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -1.6922   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    0.1059    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.3766    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3509   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.1103   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.8972   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -3.0049   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -4.6037    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.8107   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.1104    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -3.5217    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.9881    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5590   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.6300   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    1.1011    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.4243    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    2.4244    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.4158   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8208   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -1.1326   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9984    0.7916   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1813    2.9641    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    3.3633    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 10  1  0
 28 23  1  0
 15 11  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END


  Mrv1652309112102452D          

 28 30  0  0  0  0            999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113    0.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   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
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247693

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)

> <INCHI_KEY>
RJNDVCNWVBWHLY-UHFFFAOYSA-N

> <FORMULA>
C21H29N3O4

> <MOLECULAR_WEIGHT>
387.48

> <EXACT_MASS>
387.215806426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.507650325994874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
2.124687802677551

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.843505287601996

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2817203274837645

> <JCHEM_PKA_STRONGEST_BASIC>
3.678054311774439

> <JCHEM_POLAR_SURFACE_AREA>
99.69

> <JCHEM_REFRACTIVITY>
118.74400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247693
     RDKit          3D
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazi...
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.5061    3.7926    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    2.7492   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    2.4677   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.6950   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.3398   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.6979   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.1640    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.0538    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.4377   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4322   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5798   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -3.6509    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -3.0312    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.5727    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.9047    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.0463   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.4373   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.5790    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    1.3858    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    2.1591    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.3472    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    1.4577    0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.2962    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    0.0419   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0495   -0.1414   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279    0.9497   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189    2.1697    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147    2.3653    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    1.5325   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    1.6703   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.7841    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    0.0282   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.2436    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.6275   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -1.6922   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    0.1059    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.3766    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3509   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.1103   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.8972   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -3.0049   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -4.6037    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.8107   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.1104    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -3.5217    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.9881    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5590   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.6300   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    1.1011    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.4243    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    2.4244    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.4158   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8208   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -1.1326   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9984    0.7916   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1813    2.9641    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    3.3633    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 10  1  0
 28 23  1  0
 15 11  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  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      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.141   0.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    3                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0247693
HETATM    1  O1  UNL     1       6.506   3.793   0.422  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.696   2.749  -0.167  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.048   2.468  -0.630  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.746   1.695  -0.496  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.339   0.340  -0.190  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.207  -0.698  -0.332  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.145  -0.164   0.609  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.855  -0.054   0.237  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.326  -0.438  -1.031  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.162  -1.432  -0.873  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.725  -2.580  -0.030  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.625  -3.651   0.214  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.163  -3.031   1.358  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.312  -1.573   1.230  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.727  -1.905   1.216  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.010  -1.046  -0.130  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.406   0.437  -0.229  1.00  0.00           C  
HETATM   18  N1  UNL     1      -1.519   0.579   0.379  1.00  0.00           N  
HETATM   19  N2  UNL     1      -2.635   1.386   0.530  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.647   2.159   0.676  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.777   3.347   0.954  1.00  0.00           O  
HETATM   22  N3  UNL     1      -4.880   1.458   0.431  1.00  0.00           N  
HETATM   23  C16 UNL     1      -6.159   1.296   0.310  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.761   0.042  -0.035  1.00  0.00           C  
HETATM   25  C18 UNL     1      -8.049  -0.141  -0.245  1.00  0.00           C  
HETATM   26  C19 UNL     1      -8.928   0.950  -0.137  1.00  0.00           C  
HETATM   27  C20 UNL     1      -8.419   2.170   0.203  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.115   2.365   0.423  1.00  0.00           C  
HETATM   29  H1  UNL     1       8.355   1.533  -0.565  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.512   1.670  -1.585  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.802   1.784   0.007  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.055   0.028  -1.001  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.802   0.244   0.780  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.936  -0.627  -1.381  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.484  -1.692  -0.066  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.451   0.106   1.577  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.232   0.377   1.029  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.117   0.351  -1.699  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.097  -1.110  -1.527  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.945  -1.897  -1.894  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.639  -3.005  -0.335  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.146  -4.604   0.491  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.025  -3.811  -0.718  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.256  -3.110   1.191  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.206  -3.522   2.269  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.052  -0.988   2.092  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.895  -1.559  -0.515  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.454   0.630  -1.360  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.423   1.101   0.083  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.050  -0.424   0.454  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.742   2.424   0.718  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.380   0.416  -0.035  1.00  0.00           H  
HETATM   53  H25 UNL     1      -6.089  -0.821  -0.080  1.00  0.00           H  
HETATM   54  H26 UNL     1      -8.472  -1.133  -0.532  1.00  0.00           H  
HETATM   55  H27 UNL     1      -9.998   0.792  -0.302  1.00  0.00           H  
HETATM   56  H28 UNL     1      -9.181   2.964   0.271  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.735   3.363   0.718  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   16   40
CONECT   11   12   15   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   16   46
CONECT   16   17   47
CONECT   17   18   48   49
CONECT   18   19   50
CONECT   19   20   51
CONECT   20   21   21   22
CONECT   22   23   52
CONECT   23   24   24   28
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   57
END

HMDB0247693
     RDKit          3D
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazi...
 57 59  0  0  0  0  0  0  0  0999 V2000
    6.5061    3.7926    0.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6961    2.7492   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    2.4677   -0.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.6950   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394    0.3398   -0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2074   -0.6979   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.1640    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.0538    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265   -0.4377   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -1.4322   -0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5798   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -3.6509    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -3.0312    1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3124   -1.5727    1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.9047    1.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105   -1.0463   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    0.4373   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.5790    0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    1.3858    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    2.1591    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7771    3.3472    0.9545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799    1.4577    0.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1585    1.2962    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7612    0.0419   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0495   -0.1414   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9279    0.9497   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4189    2.1697    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1147    2.3653    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    1.5325   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5120    1.6703   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    1.7841    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549    0.0282   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    0.2436    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.6275   -1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4841   -1.6922   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    0.1059    1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    0.3766    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170    0.3509   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975   -1.1103   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454   -1.8972   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   -3.0049   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -4.6037    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -3.8107   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -3.1104    1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064   -3.5217    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -0.9881    2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5590   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.6300   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    1.1011    0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -0.4243    0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418    2.4244    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    0.4158   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.8208   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4723   -1.1326   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9984    0.7916   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1813    2.9641    0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7351    3.3633    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16 10  1  0
 28 23  1  0
 15 11  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 22 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[3-({[(phenyl-C-hydroxycarbonimidoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate	Generator
[1S-[1a,2a(Z),3a,4a]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid	Generator
[1S-[1Α,2α(Z),3α,4α]]-7-[3-[[2-[(phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid	Generator

Chemical Formula

C₂₁H₂₉N₃O₄

Average Molecular Weight

387.48

Monoisotopic Molecular Weight

387.215806426

IUPAC Name

7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)

InChI Key

RJNDVCNWVBWHLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Semicarbazide
Tetrahydrofuran
Carbonic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.04	ALOGPS
logP	2.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.74 m³·mol⁻¹	ChemAxon
Polarizability	42.51 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]+	189.218	30932474
DeepCCS	[M-H]-	186.667	30932474
DeepCCS	[M-2H]-	220.704	30932474
DeepCCS	[M+Na]+	196.18	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	192.1	32859911
AllCCS	[M+NH4]+	196.8	32859911
AllCCS	[M+Na]+	197.5	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #2	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)NC1=CC=CC=C1	3576.4	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #2	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)NC1=CC=CC=C1	3126.7	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #2	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)NC1=CC=CC=C1	4756.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #3	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)NC1=CC=CC=C1	3508.3	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #3	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)NC1=CC=CC=C1	3077.8	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TMS,isomer #3	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)NC1=CC=CC=C1	4831.2	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C	3469.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C	3131.1	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C	4501.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	3402.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	3072.9	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	4581.0	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3256.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3083.5	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	4272.5	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #4	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	3453.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #4	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	3126.7	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #4	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C	4582.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #5	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3319.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #5	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3152.7	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #5	C[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C	4359.7	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #6	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3306.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #6	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C	3208.0	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TMS,isomer #6	C[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C	4320.4	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3367.7	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3139.8	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4298.8	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3210.2	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3134.0	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4061.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3199.6	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	3195.2	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C	4018.7	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	3283.2	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	3249.9	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TMS,isomer #4	C[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C)C1=CC=CC=C1	4089.4	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3226.9	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3235.3	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3784.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NNCC1C2CCC(O2)C1CC=CCCCC(=O)O)C1=CC=CC=C1	3597.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NNCC1C2CCC(O2)C1CC=CCCCC(=O)O)C1=CC=CC=C1	3292.5	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)NNCC1C2CCC(O2)C1CC=CCCCC(=O)O)C1=CC=CC=C1	4570.0	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3886.8	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3513.5	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4528.4	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3807.0	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3449.7	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4557.6	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3665.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3486.5	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4291.3	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3883.7	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3476.9	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4571.4	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3708.0	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3530.0	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4408.5	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3698.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3560.4	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(NCC1C2CCC(O2)C1CC=CCCCC(=O)O)C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	4366.0	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3989.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.2	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)NC1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4319.7	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.5	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3683.0	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(NC(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4136.9	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3802.2	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3724.8	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CNN(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4106.1	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3946.1	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	3752.1	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)N(N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4167.6	Standard polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.8	Semi standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3915.1	Standard non polar	33892256
[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC=CCC1C2CCC(O2)C1CN(N(C(=O)N(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3937.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-9477000000-0f22660fcd793d4046f7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 10V, Positive-QTOF	splash10-0uki-0096000000-08f7f3bb5ebb4e4afea4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 20V, Positive-QTOF	splash10-0gb9-1790000000-340d8499addf5ad78c04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 40V, Positive-QTOF	splash10-0006-9624000000-3f17325a02f592e4da05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 10V, Negative-QTOF	splash10-000i-0069000000-48582b70458ff0593975	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 20V, Negative-QTOF	splash10-00r2-0090000000-6d237e54752abcf46299	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid 40V, Negative-QTOF	splash10-0006-9010000000-0d7ce318911e74f61b34	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

5081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5271

PDB ID

Not Available

ChEBI ID

91956

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 [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid (HMDB0247693)

MOL for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

3D MOL for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

3D SDF for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

3D-SDF for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

PDB for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

3D PDB for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

SMILES for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

INCHI for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

Structure for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

3D Structure for HMDB0247693 ([1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra