Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:30:15 UTC

Update Date

2022-03-07 02:55:40 UTC

HMDB ID

HMDB0038223

Secondary Accession Numbers

HMDB38223

Metabolite Identification

Common Name

Carnocin U I49

Description

Carnocin U I49 belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Carnocin U I49 has been detected, but not quantified in, fishes. This could make carnocin u I49 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Carnocin U I49.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038223
     RDKit          3D
Carnocin U I49
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.7752   -2.7631    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746   -1.5158    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.3808    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    0.8994   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    2.1144   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.2977   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3906   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.4621    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.6607    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.5914    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.4515    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.6149    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.2673    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.1159   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.8482    0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.9680    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    0.1276   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -0.0009   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -1.2755   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -1.3882   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571   -1.4606   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -2.3931   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -2.2200   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2993   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.4476   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512   -2.8661    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -3.6888    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441   -2.7804    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -1.2747    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -1.6445   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.7023   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3405    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    1.0500    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    0.7744   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    2.3409    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    3.0087   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    3.3631   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.3677   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.4048   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.8527   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    1.1869    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    2.5470    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.1454    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.4293    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.7885   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.1310   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    0.8447   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -3.3680   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -3.1020    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    1.9935   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.2948   -0.5584 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 19 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 10  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 05061310182D          

 25 26  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   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   -0.4125    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
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  3  0  0  0  0
 24 18  2  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038223

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+

> <INCHI_KEY>
OUUJTVZTPFJGMR-HKOYGPOVSA-N

> <FORMULA>
C22H26N2O

> <MOLECULAR_WEIGHT>
334.4546

> <EXACT_MASS>
334.204513464

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.370155690017356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
6.648105325999999

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2078064999844553

> <JCHEM_POLAR_SURFACE_AREA>
45.379999999999995

> <JCHEM_REFRACTIVITY>
105.85000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038223
     RDKit          3D
Carnocin U I49
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.7752   -2.7631    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746   -1.5158    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.3808    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    0.8994   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    2.1144   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.2977   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3906   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.4621    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.6607    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.5914    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.4515    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.6149    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.2673    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.1159   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.8482    0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.9680    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    0.1276   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -0.0009   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -1.2755   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -1.3882   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571   -1.4606   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -2.3931   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -2.2200   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2993   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.4476   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512   -2.8661    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -3.6888    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441   -2.7804    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -1.2747    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -1.6445   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.7023   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3405    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    1.0500    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    0.7744   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    2.3409    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    3.0087   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    3.3631   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.3677   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.4048   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.8527   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    1.1869    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    2.5470    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.1454    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.4293    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.7885   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.1310   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    0.8447   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -3.3680   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -3.1020    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    1.9935   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.2948   -0.5584 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 19 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 10  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      33.342  -6.930   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      26.674  -3.080   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      20.005  -0.770   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   16                                                       
CONECT    8   12   19                                                       
CONECT    9   13   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   22                                                       
CONECT   16    7   25                                                       
CONECT   17   19   23                                                       
CONECT   18   20   24                                                       
CONECT   19    8    9   17                                                  
CONECT   20   10   11   18                                                  
CONECT   21   12   13   24                                                  
CONECT   22   14   15   25                                                  
CONECT   23   17                                                            
CONECT   24   18   21                                                       
CONECT   25   16   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0038223
HETATM    1  C1  UNL     1      -5.775  -2.763   0.704  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.475  -1.516   0.236  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.425  -0.381   0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.036   0.899  -0.141  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.205   2.114  -0.089  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.992   2.298  -0.876  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.829   1.391  -0.672  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.425   1.462   0.779  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.376   0.661   1.096  1.00  0.00           O  
HETATM   10  C9  UNL     1      -0.089   0.591   0.755  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.679  -0.452   1.309  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.005  -0.615   1.031  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.615   0.267   0.181  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.050   0.116  -0.140  1.00  0.00           C  
HETATM   15  N1  UNL     1       4.745  -0.848   0.376  1.00  0.00           N  
HETATM   16  C14 UNL     1       6.122  -0.968   0.049  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.931   0.128  -0.157  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.276  -0.001  -0.476  1.00  0.00           C  
HETATM   19  C17 UNL     1       8.827  -1.276  -0.592  1.00  0.00           C  
HETATM   20  C18 UNL     1      10.221  -1.388  -0.923  1.00  0.00           C  
HETATM   21  N2  UNL     1      11.357  -1.461  -1.194  1.00  0.00           N  
HETATM   22  C19 UNL     1       8.026  -2.393  -0.388  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.683  -2.220  -0.069  1.00  0.00           C  
HETATM   24  C21 UNL     1       1.926   1.299  -0.389  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.563   1.448  -0.088  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.751  -2.866   0.343  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.344  -3.689   0.406  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.744  -2.780   1.813  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.308  -1.275   0.893  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.766  -1.645  -0.825  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.608  -0.702  -0.327  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.139  -0.341   1.371  1.00  0.00           H  
HETATM   33  H8  UNL     1      -7.011   1.050   0.452  1.00  0.00           H  
HETATM   34  H9  UNL     1      -6.463   0.774  -1.199  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.923   2.341   1.019  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.930   3.009  -0.258  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.606   3.363  -0.671  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.207   2.368  -1.990  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.974   0.405  -1.078  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.978   1.853  -1.286  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.291   1.187   1.448  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.221   2.547   1.036  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.199  -1.145   1.978  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.588  -1.429   1.469  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.546   0.789  -0.798  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.542   1.131  -0.075  1.00  0.00           H  
HETATM   47  H22 UNL     1       8.929   0.845  -0.641  1.00  0.00           H  
HETATM   48  H23 UNL     1       8.484  -3.368  -0.486  1.00  0.00           H  
HETATM   49  H24 UNL     1       6.075  -3.102   0.086  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.412   1.993  -1.060  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.093   2.295  -0.558  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10
CONECT   10   11   11   25
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   24
CONECT   14   15   15   45
CONECT   15   16
CONECT   16   17   17   23
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   20   22
CONECT   20   21   21   21
CONECT   22   23   23   48
CONECT   23   49
CONECT   24   25   25   50
CONECT   25   51
END

HMDB0038223
     RDKit          3D
Carnocin U I49
 51 52  0  0  0  0  0  0  0  0999 V2000
   -5.7752   -2.7631    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4746   -1.5158    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4252   -0.3808    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    0.8994   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2049    2.1144   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    2.2977   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.3906   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    1.4621    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.6607    1.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894    0.5914    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.4515    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -0.6149    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.2673    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499    0.1159   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -0.8482    0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -0.9680    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9314    0.1276   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -0.0009   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -1.2755   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209   -1.3882   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571   -1.4606   -1.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261   -2.3931   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825   -2.2200   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2993   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    1.4476   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7512   -2.8661    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3445   -3.6888    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441   -2.7804    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3077   -1.2747    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7662   -1.6445   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6081   -0.7023   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -0.3405    1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    1.0500    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635    0.7744   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    2.3409    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9301    3.0087   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    3.3631   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065    2.3677   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9742    0.4048   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.8527   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    1.1869    1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    2.5470    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -1.1454    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.4293    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    0.7885   -0.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    1.1310   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9286    0.8447   -0.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845   -3.3680   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -3.1020    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    1.9935   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.2948   -0.5584 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 19 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  2  0
 25 10  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(((e)-[4-(Octyloxy)phenyl]methylidene)amino)benzonitrile	HMDB
P-Octyloxybenzylidene P-cyanoaniline	HMDB
P-Octyloxybenzylidene-P-cyanoaniline	HMDB

Chemical Formula

C₂₂H₂₆N₂O

Average Molecular Weight

334.4546

Monoisotopic Molecular Weight

334.204513464

IUPAC Name

4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

Traditional Name

4-[(E)-{[4-(octyloxy)phenyl]methylidene}amino]benzonitrile

CAS Registry Number

142540-01-0

SMILES

CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1

InChI Identifier

InChI=1S/C22H26N2O/c1-2-3-4-5-6-7-16-25-22-14-10-20(11-15-22)18-24-21-12-8-19(17-23)9-13-21/h8-15,18H,2-7,16H2,1H3/b24-18+

InChI Key

OUUJTVZTPFJGMR-HKOYGPOVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Benzonitrile
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Shiff base
Aldimine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Imine
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038223)
Cell membrane (HMDB: HMDB0038223)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038223)

Source

Exogenous

Exogenous (HMDB: HMDB0038223)

Food

Food (HMDB: HMDB0038223)

Aquatic origin

Fish

Fishes (FooDB: FOOD00865)

Endogenous

Animal

Animal (HMDB: HMDB0038223)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038223)

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
Water Solubility	0.0011 g/L	ALOGPS
logP	6.32	ALOGPS
logP	6.65	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	2.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.85 m³·mol⁻¹	ChemAxon
Polarizability	41.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.738	30932474
DeepCCS	[M-H]-	192.647	30932474
DeepCCS	[M-2H]-	227.373	30932474
DeepCCS	[M+Na]+	203.662	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.8	32859911
AllCCS	[M-H]-	185.2	32859911
AllCCS	[M+Na-2H]-	185.8	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.81 minutes	32390414
Predicted by Siyang on May 30, 2022	22.8342 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.43 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3246.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	686.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	279.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	362.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1079.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1061.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2161.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	735.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1765.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	640.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	513.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	635.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	637.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carnocin U I49	CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1	3804.5	Standard polar	33892256
Carnocin U I49	CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1	2987.0	Standard non polar	33892256
Carnocin U I49	CCCCCCCCOC1=CC=C(\C=N\C2=CC=C(C=C2)C#N)C=C1	3197.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Carnocin U I49 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-9260000000-3a16c30479e77677f19c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carnocin U I49 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Carnocin U I49 10V, Positive-QTOF	splash10-00kr-0229000000-c54a0be2aa645e966e77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Positive-QTOF	splash10-014i-3393000000-a60adf9c211dcd77e92c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Positive-QTOF	splash10-052f-9310000000-0829e87a9cf45818eae5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Negative-QTOF	splash10-001i-0149000000-0b09722b286e9238cce2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Negative-QTOF	splash10-00e9-0294000000-9ee41dfd50718087e92d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Negative-QTOF	splash10-01b9-1940000000-9acd87d59f53e245dd20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Positive-QTOF	splash10-000i-0009000000-a366a1928da447301b33	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Positive-QTOF	splash10-000i-3189000000-2cf9a8ddcee3e6e74d93	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Positive-QTOF	splash10-0a4i-8970000000-ac7b1d20695e94bbb4bc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 10V, Negative-QTOF	splash10-0089-0059000000-bf44aacd6cf9b769ffb9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 20V, Negative-QTOF	splash10-001i-0039000000-f15d9c42fcf99264afe1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carnocin U I49 40V, Negative-QTOF	splash10-01b9-0950000000-acf5fd661977eaea84d1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB017466

KNApSAcK ID

Not Available

Chemspider ID

125743

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Carnocin U I49 (HMDB0038223)

MOL for HMDB0038223 (Carnocin U I49)

3D MOL for HMDB0038223 (Carnocin U I49)

3D SDF for HMDB0038223 (Carnocin U I49)

3D-SDF for HMDB0038223 (Carnocin U I49)

PDB for HMDB0038223 (Carnocin U I49)

3D PDB for HMDB0038223 (Carnocin U I49)

SMILES for HMDB0038223 (Carnocin U I49)

INCHI for HMDB0038223 (Carnocin U I49)

Structure for HMDB0038223 (Carnocin U I49)

3D Structure for HMDB0038223 (Carnocin U I49)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra