Hmdb loader

Showing metabocard for 3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid (HMDB0258446)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:00:28 UTC
Update Date2021-09-26 23:15:22 UTC
HMDB IDHMDB0258446
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid
Description7-{3-[({1-hydroxy-2-[(1-hydroxyheptylidene)amino]ethylidene}amino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on 7-{3-[({1-hydroxy-2-[(1-hydroxyheptylidene)amino]ethylidene}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 ). 3-((((-oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)


  Mrv1652309112122002D          

 30 31  0  0  0  0            999 V2000
    5.0921   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   -2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726    0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1995   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0059   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4090   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

HMDB0258446
     RDKit          3D
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-hep...
 68 69  0  0  0  0  0  0  0  0999 V2000
   -8.3406    1.5988   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005    1.1865    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    0.2734    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    0.6943    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    0.9123    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -0.3528    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.1371   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.0179   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.1623   -1.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.9819   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.5068   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.3153   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.3061   -3.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.1479   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8061   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.1649   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -3.1865   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -2.8200   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.7999   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -2.2092   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.4457   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.2447   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    0.5985    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    0.1092    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.3942    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    1.2942    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125    1.4870    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4996    2.0995    2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.4411    3.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    3.4621    2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2124    1.6994   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048    2.6412   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    0.9412   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8144    0.6817    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.0986    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763   -0.6911    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893   -0.0295    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -0.0771    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128    1.6455    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    1.2009    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    1.7603    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.1113    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -0.7265   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -2.1189   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.2682   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.9325   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.4846   -4.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.1085   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3492   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.8800   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -2.4100   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.2187   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -2.9807   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.4324    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.7024   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -1.7728   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.1565   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    1.1853   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.3705    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.2587   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.5411    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.5293    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.9500    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.3078    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.9766   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.4713    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    2.0248    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    4.0532    2.1409 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 21 15  1  0
 20 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
M  END
Download

3D SDF for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)


  Mrv1652309112122002D          

 30 31  0  0  0  0            999 V2000
    5.0921   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1190   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8985   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576   -2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9253   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -1.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3285   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726    0.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1081   -0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3931   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1726   -3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758   -3.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1995   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790   -3.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0059   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4090   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413   -3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258446

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)

> <INCHI_KEY>
OPZODFCEYJMBAM-UHFFFAOYSA-N

> <FORMULA>
C23H38N2O5

> <MOLECULAR_WEIGHT>
422.566

> <EXACT_MASS>
422.278072332

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.187914299057795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.461242913333334

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.318049636020149

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.306305946176699

> <JCHEM_PKA_STRONGEST_BASIC>
-1.643694795834918

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
115.5317

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

HMDB0258446
     RDKit          3D
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-hep...
 68 69  0  0  0  0  0  0  0  0999 V2000
   -8.3406    1.5988   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8005    1.1865    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9580    0.2734    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    0.6943    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5886    0.9123    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993   -0.3528    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927   -0.1371   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.0179   -0.9408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8470   -1.1623   -1.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8779   -0.9819   -2.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.5068   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467   -0.3153   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956   -0.3061   -3.0629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    0.1479   -2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8061   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -2.1649   -2.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -3.1865   -1.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630   -2.8200   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.7999   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -2.2092   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.4457   -1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    0.2447   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    0.5985    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    0.1092    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652    0.3942    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1205    1.2942    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125    1.4870    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4996    2.0995    2.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2630    1.4411    3.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    3.4621    2.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2124    1.6994   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9048    2.6412   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    0.9412   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8144    0.6817    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    2.0986    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8763   -0.6911    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4893   -0.0295    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1751   -0.0771    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6128    1.6455    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    1.2009    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8671    1.7603    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -1.1113    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340   -0.7265   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -2.1189   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123   -0.2682   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.9325   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.4846   -4.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    1.1085   -2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    0.3492   -3.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.8800   -0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -2.4100   -3.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.2187   -1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -2.9807   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -2.4324    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -3.7024   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050   -1.7728   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305    0.1565   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    1.1853   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -0.3705    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    1.2587   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3897   -0.5411    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -0.5293    2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.9500    2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6256    2.3078    0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    0.9766   -0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.4713    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1813    2.0248    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4978    4.0532    2.1409 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 21 15  1  0
 20 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
M  END
Download

PDB for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

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       9.505  -4.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.125  -3.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.289  -2.576   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.744  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.908  -2.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.363  -2.576   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.654  -4.088   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      18.527  -1.568   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      19.982  -2.072   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.147  -1.064   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.856   0.449   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      22.602  -1.568   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      22.893  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.729  -4.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.274  -3.584   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.109  -4.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.400  -6.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.856  -6.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.020  -5.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.475  -6.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.639  -5.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.094  -5.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.258  -4.592   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.713  -5.096   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      29.878  -4.088   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.333  -4.592   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      32.497  -3.584   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      31.624  -6.104   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      20.943  -5.024   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   19   16                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END
Download

3D PDB for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

COMPND    HMDB0258446
HETATM    1  C1  UNL     1      -8.341   1.599  -0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.801   1.187   0.956  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.958   0.273   1.748  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.601   0.694   2.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.589   0.912   1.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.299  -0.353   0.281  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.293  -0.137  -0.785  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.802   1.018  -0.941  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.847  -1.162  -1.642  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.878  -0.982  -2.671  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.552  -0.507  -2.138  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.447  -0.315  -0.920  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.496  -0.306  -3.063  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.814   0.148  -2.653  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.430  -0.806  -1.674  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.571  -2.165  -2.277  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.620  -3.187  -1.157  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.963  -2.820  -0.525  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.523  -1.800  -1.472  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.913  -2.209  -2.690  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.863  -0.446  -1.351  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.042   0.245  -0.058  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.429   0.599   0.271  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.976   0.109   1.365  1.00  0.00           C  
HETATM   25  C20 UNL     1       6.365   0.394   1.800  1.00  0.00           C  
HETATM   26  C21 UNL     1       7.121   1.294   0.884  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.513   1.487   1.456  1.00  0.00           C  
HETATM   28  C23 UNL     1       8.500   2.100   2.806  1.00  0.00           C  
HETATM   29  O4  UNL     1       8.263   1.441   3.841  1.00  0.00           O  
HETATM   30  O5  UNL     1       8.764   3.462   2.903  1.00  0.00           O  
HETATM   31  H1  UNL     1      -9.212   1.699  -1.111  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.905   2.641  -0.324  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.631   0.941  -0.887  1.00  0.00           H  
HETATM   34  H4  UNL     1      -9.814   0.682   0.818  1.00  0.00           H  
HETATM   35  H5  UNL     1      -9.093   2.099   1.573  1.00  0.00           H  
HETATM   36  H6  UNL     1      -7.876  -0.691   1.162  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.489  -0.030   2.707  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.175  -0.077   2.844  1.00  0.00           H  
HETATM   39  H9  UNL     1      -6.613   1.646   2.742  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.629   1.201   1.617  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.867   1.760   0.436  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.889  -1.111   0.999  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.234  -0.727  -0.158  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.279  -2.119  -1.488  1.00  0.00           H  
HETATM   45  H15 UNL     1      -3.212  -0.268  -3.462  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.673  -1.932  -3.188  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.640  -0.485  -4.085  1.00  0.00           H  
HETATM   48  H18 UNL     1       0.635   1.109  -2.094  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.462   0.349  -3.517  1.00  0.00           H  
HETATM   50  H20 UNL     1       0.806  -0.880  -0.754  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.869  -2.410  -3.068  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.623  -4.219  -1.536  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.813  -2.981  -0.426  1.00  0.00           H  
HETATM   54  H24 UNL     1       2.824  -2.432   0.505  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.647  -3.702  -0.564  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.605  -1.773  -1.547  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.230   0.157  -2.209  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.450   1.185  -0.089  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.556  -0.371   0.750  1.00  0.00           H  
HETATM   60  H30 UNL     1       4.962   1.259  -0.409  1.00  0.00           H  
HETATM   61  H31 UNL     1       4.390  -0.541   1.997  1.00  0.00           H  
HETATM   62  H32 UNL     1       6.902  -0.529   2.026  1.00  0.00           H  
HETATM   63  H33 UNL     1       6.252   0.950   2.778  1.00  0.00           H  
HETATM   64  H34 UNL     1       6.626   2.308   0.946  1.00  0.00           H  
HETATM   65  H35 UNL     1       7.144   0.977  -0.158  1.00  0.00           H  
HETATM   66  H36 UNL     1       8.989   0.471   1.593  1.00  0.00           H  
HETATM   67  H37 UNL     1       9.181   2.025   0.766  1.00  0.00           H  
HETATM   68  H38 UNL     1       8.498   4.053   2.141  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   42   43
CONECT    7    8    8    9
CONECT    9   10   44
CONECT   10   11   45   46
CONECT   11   12   12   13
CONECT   13   14   47
CONECT   14   15   48   49
CONECT   15   16   21   50
CONECT   16   17   20   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   21   56
CONECT   21   22   57
CONECT   22   23   58   59
CONECT   23   24   24   60
CONECT   24   25   61
CONECT   25   26   62   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29   29   30
CONECT   30   68
END
Download

SMILES for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(O)=O
Download

INCHI for HMDB0258446 (3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid)

InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
7-{3-[({1-hydroxy-2-[(1-hydroxyheptylidene)amino]ethylidene}amino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl}hept-5-enoateGenerator
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoateGenerator
Chemical FormulaC23H38N2O5
Average Molecular Weight422.566
Monoisotopic Molecular Weight422.278072332
IUPAC Name7-{3-[(2-heptanamidoacetamido)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid
Traditional Name7-{3-[(2-heptanamidoacetamido)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl}hept-5-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(O)=O
InChI Identifier
InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)
InChI KeyOPZODFCEYJMBAM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Amino fatty acid
  • Heterocyclic fatty acid
  • Unsaturated fatty acid
  • Oxolane
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.1ALOGPS
logP2.46ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.73 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity115.53 m³·mol⁻¹ChemAxon
Polarizability48.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+209.44830932474
DeepCCS[M-H]-207.0930932474
DeepCCS[M-2H]-240.41930932474
DeepCCS[M+Na]+215.64630932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C3502.2Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C3323.4Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C4644.7Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C3507.6Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C3373.4Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C4626.9Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C3576.0Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C3388.6Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C4641.4Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C3415.4Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C3422.2Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C4286.6Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C3484.6Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C3430.2Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C4293.4Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C3411.1Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C3467.7Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C)[Si](C)(C)C4335.4Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3313.9Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3475.4Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3974.3Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C3743.9Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C3537.9Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #1CCCCCCC(=O)NCC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C4608.6Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C3736.7Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C3562.8Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #2CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C4584.7Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C3773.9Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C3574.1Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,1TBDMS,isomer #3CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C4608.4Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3897.3Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3797.9Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)NCC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4255.2Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3928.7Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3801.6Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #2CCCCCCC(=O)NCC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4268.3Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3910.2Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3820.5Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,2TBDMS,isomer #3CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4341.3Standard polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4052.2Semi standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3989.7Standard non polar33892256
3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid,3TBDMS,isomer #1CCCCCCC(=O)N(CC(=O)N(CC1C2CCC(O2)C1CC=CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4044.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-000y-9547000000-7ac9c64fc25da525665b2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-((((-Oxoheptyl)amino)acetyl)amino)methyl-7-oxobicyclo(2.2.1)hept-2-yl-5-heptenoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24995691
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54163409
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]