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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:48 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029339

Secondary Accession Numbers

HMDB29339

Metabolite Identification

Common Name

Ceanothine B

Description

Ceanothine B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Ceanothine B.

Structure

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


  Mrv0541 02241219592D          

 37 40  0  0  0  0            999 V2000
   -0.4125    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    2.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8248    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0029339
     RDKit          3D
Ceanothine B
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1800   -3.6848   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 73  1  0
M  END


  Mrv0541 02241219592D          

 37 40  0  0  0  0            999 V2000
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 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  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
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029339

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15-

> <INCHI_KEY>
IDZLSIWTJUALRQ-NXVVXOECSA-N

> <FORMULA>
C29H36N4O4

> <MOLECULAR_WEIGHT>
504.6205

> <EXACT_MASS>
504.27365566

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.97169913080512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.011807802999999

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.411750628900023

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.18891262765466

> <JCHEM_PKA_STRONGEST_BASIC>
7.091359209983118

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
141.91239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10Z)-7-benzyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029339
     RDKit          3D
Ceanothine B
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1800   -3.6848   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -2.9141   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -4.0084    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.1187   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.0266   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -2.6651   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -3.0479   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.6896   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.9150   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.5393   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.9027   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -1.4773   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.2983   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.0766   -0.2424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -0.1437    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -0.8516    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.2932    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    1.7893    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    2.1276    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.0952    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.4196    4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.7837    4.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    2.8207    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    2.4955    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.3565    1.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0998    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -2.0755    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.9558   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.0433   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.3177   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.7350   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    2.2270   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.1524   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.9853   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    1.5456   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.4929    0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.1580    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -4.4032   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.2168   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.9509   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -2.3511    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -4.9280    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.7237    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -4.3902    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.6678   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -3.6839    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -3.1562   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -0.9209   -3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.4942   -3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.9235   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    0.3204   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.7250    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.0536   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.3586   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.9984    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    1.8217    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    2.3990    5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    3.0355    5.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    3.1051    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    2.5260    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.2425    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.4369   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.2806    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    2.7684    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    2.9223   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    4.1769   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    3.6280   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    3.1121   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    0.8721   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    1.3095   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    2.6801    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.8106    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.3587    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28  4  1  0
 36 32  1  0
 11  6  1  0
 24 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.770   2.737   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   2.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   4.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770   5.401   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   5.401   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   4.069   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   4.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.850   2.737   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.080   1.400   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.540   1.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.770   0.065   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.770   0.065   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.540   1.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080   1.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.850   2.737   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.080   4.069   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.390   2.737   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.159   1.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.159   4.069   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -3.850   0.065   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -1.540   2.940   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.540  -1.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -1.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.850  -2.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.390  -2.604   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.159  -1.269   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.390   0.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.850   0.065   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.540   2.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.080  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.850  -2.604   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.540  -1.269   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.390  -2.604   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.869  -4.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.624  -4.973   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -3.382  -4.067   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.613  -5.401   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                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   16                                                  
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16    6   15                                                       
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   30                                                       
CONECT   21   13                                                            
CONECT   22   11   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29   10                                                            
CONECT   30   20   31   32                                                  
CONECT   31   30   33   36                                                  
CONECT   32   30                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   31   35   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0029339
HETATM    1  C1  UNL     1       3.180  -3.685  -1.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.432  -2.914  -0.280  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.983  -4.008   0.646  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.423  -2.119  -0.967  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.536  -3.027  -1.675  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.846  -2.665  -1.801  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.797  -3.048  -0.878  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.156  -2.690  -0.980  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.673  -1.915  -2.022  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.697  -1.539  -2.951  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.335  -1.903  -2.842  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.103  -1.477  -2.098  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.409  -0.298  -1.476  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.848   0.077  -0.242  1.00  0.00           N  
HETATM   15  C13 UNL     1      -3.686  -0.144   0.493  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.690  -0.852   1.593  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.282   0.293   0.288  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.096   1.789   0.538  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.486   2.128   1.910  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.595   2.095   2.961  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.019   2.420   4.225  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.327   2.784   4.485  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.228   2.821   3.446  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.796   2.496   2.187  1.00  0.00           C  
HETATM   25  N2  UNL     1      -1.305  -0.357   1.112  1.00  0.00           N  
HETATM   26  C22 UNL     1      -0.167  -1.100   0.733  1.00  0.00           C  
HETATM   27  O3  UNL     1       0.075  -2.076   1.538  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.752  -0.956  -0.377  1.00  0.00           C  
HETATM   29  N3  UNL     1       1.797   0.043  -0.065  1.00  0.00           N  
HETATM   30  C24 UNL     1       1.884   1.318  -0.592  1.00  0.00           C  
HETATM   31  O4  UNL     1       1.019   1.735  -1.411  1.00  0.00           O  
HETATM   32  C25 UNL     1       2.983   2.227  -0.213  1.00  0.00           C  
HETATM   33  C26 UNL     1       3.278   3.152  -1.338  1.00  0.00           C  
HETATM   34  C27 UNL     1       4.766   2.985  -1.578  1.00  0.00           C  
HETATM   35  C28 UNL     1       4.982   1.546  -1.138  1.00  0.00           C  
HETATM   36  N4  UNL     1       4.202   1.493   0.102  1.00  0.00           N  
HETATM   37  C29 UNL     1       4.880   2.158   1.179  1.00  0.00           C  
HETATM   38  H1  UNL     1       2.422  -4.403  -1.788  1.00  0.00           H  
HETATM   39  H2  UNL     1       4.030  -4.217  -0.926  1.00  0.00           H  
HETATM   40  H3  UNL     1       3.484  -2.951  -2.161  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.253  -2.351   0.217  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.638  -4.928   0.517  1.00  0.00           H  
HETATM   43  H6  UNL     1       2.207  -3.724   1.697  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.976  -4.390   0.464  1.00  0.00           H  
HETATM   45  H8  UNL     1       1.984  -1.668  -1.874  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.658  -3.684   0.036  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.623  -3.156  -0.066  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.746  -0.921  -3.888  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.774  -1.494  -3.716  1.00  0.00           H  
HETATM   50  H13 UNL     1      -6.002  -1.924  -2.576  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.122   0.320  -2.039  1.00  0.00           H  
HETATM   52  H15 UNL     1      -5.564   0.725   0.278  1.00  0.00           H  
HETATM   53  H16 UNL     1      -1.918   0.054  -0.758  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.673   2.359  -0.236  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.028   1.998   0.353  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.545   1.822   2.821  1.00  0.00           H  
HETATM   57  H20 UNL     1      -1.320   2.399   5.068  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.643   3.035   5.472  1.00  0.00           H  
HETATM   59  H22 UNL     1      -5.244   3.105   3.654  1.00  0.00           H  
HETATM   60  H23 UNL     1      -4.491   2.526   1.340  1.00  0.00           H  
HETATM   61  H24 UNL     1      -1.495  -0.242   2.167  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.238  -0.437  -1.257  1.00  0.00           H  
HETATM   63  H26 UNL     1       2.509  -0.281   0.623  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.647   2.768   0.707  1.00  0.00           H  
HETATM   65  H28 UNL     1       2.716   2.922  -2.264  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.001   4.177  -1.020  1.00  0.00           H  
HETATM   67  H30 UNL     1       5.365   3.628  -0.909  1.00  0.00           H  
HETATM   68  H31 UNL     1       5.006   3.112  -2.653  1.00  0.00           H  
HETATM   69  H32 UNL     1       4.531   0.872  -1.887  1.00  0.00           H  
HETATM   70  H33 UNL     1       6.044   1.309  -0.944  1.00  0.00           H  
HETATM   71  H34 UNL     1       5.801   2.680   0.842  1.00  0.00           H  
HETATM   72  H35 UNL     1       4.183   2.811   1.704  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.180   1.359   1.905  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   41
CONECT    3   42   43   44
CONECT    4    5   28   45
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   46
CONECT    8    9    9   47
CONECT    9   10   12
CONECT   10   11   11   48
CONECT   11   49
CONECT   12   13   13   50
CONECT   13   14   51
CONECT   14   15   52
CONECT   15   16   16   17
CONECT   17   18   25   53
CONECT   18   19   54   55
CONECT   19   20   20   24
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   58
CONECT   23   24   24   59
CONECT   24   60
CONECT   25   26   61
CONECT   26   27   27   28
CONECT   28   29   62
CONECT   29   30   63
CONECT   30   31   31   32
CONECT   32   33   36   64
CONECT   33   34   65   66
CONECT   34   35   67   68
CONECT   35   36   69   70
CONECT   36   37
CONECT   37   71   72   73
END

HMDB0029339
     RDKit          3D
Ceanothine B
 73 76  0  0  0  0  0  0  0  0999 V2000
    3.1800   -3.6848   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -2.9141   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -4.0084    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234   -2.1187   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.0266   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -2.6651   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -3.0479   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -2.6896   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -1.9150   -2.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.5393   -2.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -1.9027   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1025   -1.4773   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -0.2983   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8479    0.0766   -0.2424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -0.1437    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903   -0.8516    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816    0.2932    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955    1.7893    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4861    2.1276    1.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.0952    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.4196    4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275    2.7837    4.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2275    2.8207    3.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7964    2.4955    2.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -0.3565    1.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.0998    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -2.0755    1.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.9558   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    0.0433   -0.0649 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    1.3177   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    1.7350   -1.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831    2.2270   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784    3.1524   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.9853   -1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819    1.5456   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    1.4929    0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    2.1580    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -4.4032   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.2168   -0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.9509   -2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528   -2.3511    0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -4.9280    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -3.7237    1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -4.3902    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842   -1.6678   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -3.6839    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234   -3.1562   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -0.9209   -3.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -1.4942   -3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017   -1.9235   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222    0.3204   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5640    0.7250    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182    0.0536   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    2.3586   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.9984    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446    1.8217    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    2.3990    5.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    3.0355    5.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438    3.1051    3.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4913    2.5260    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4952   -0.2425    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.4369   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.2806    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    2.7684    0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    2.9223   -2.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    4.1769   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    3.6280   -0.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0059    3.1121   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    0.8721   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    1.3095   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    2.6801    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.8106    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1800    1.3587    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 28  4  1  0
 36 32  1  0
 11  6  1  0
 24 19  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  7 46  1  0
  8 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 28 62  1  0
 29 63  1  0
 32 64  1  0
 33 65  1  0
 33 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 35 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Methyl-N-[3-(1-methylethyl)-5,8-dioxo-7-(phenylmethyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-2-pyrrolidinecarboxamide, 9ci	HMDB
N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-methylpyrrolidine-2-carboximidate	HMDB

Chemical Formula

C₂₉H₃₆N₄O₄

Average Molecular Weight

504.6205

Monoisotopic Molecular Weight

504.27365566

IUPAC Name

N-[(10Z)-7-benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

Traditional Name

N-[(10Z)-7-benzyl-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide

CAS Registry Number

19471-43-3

SMILES

CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C

InChI Identifier

InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/b16-15-

InChI Key

IDZLSIWTJUALRQ-NXVVXOECSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
N-acylpyrrolidine
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029339)

Cellular substructure

Membrane (HMDB: HMDB0029339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029339)

Source

Endogenous

Endogenous (HMDB: HMDB0029339)

Plant

Plant (HMDB: HMDB0029339)

Exogenous

Food

Food (HMDB: HMDB0029339)

Tea

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	238.5 - 240.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	2.65	ALOGPS
logP	3.01	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	141.91 m³·mol⁻¹	ChemAxon
Polarizability	52.97 Å³	ChemAxon
Number of Rings	4	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]+	216.781	30932474
DeepCCS	[M-H]-	214.385	30932474
DeepCCS	[M-2H]-	247.269	30932474
DeepCCS	[M+Na]+	222.693	30932474
AllCCS	[M+H]+	223.9	32859911
AllCCS	[M+H-H2O]+	222.2	32859911
AllCCS	[M+NH4]+	225.6	32859911
AllCCS	[M+Na]+	226.0	32859911
AllCCS	[M-H]-	210.7	32859911
AllCCS	[M+Na-2H]-	212.2	32859911
AllCCS	[M+HCOO]-	214.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine B	CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C	5420.3	Standard polar	33892256
Ceanothine B	CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C	3699.8	Standard non polar	33892256
Ceanothine B	CC(C)C1OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CC=CC=C2)NC(=O)C1NC(=O)C1CCCN1C	4248.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceanothine B,1TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1NC(=O)C1CCCN1C)C=C2	4039.7	Semi standard non polar	33892256
Ceanothine B,1TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1NC(=O)C1CCCN1C)C=C2	3707.2	Standard non polar	33892256
Ceanothine B,1TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4051.6	Semi standard non polar	33892256
Ceanothine B,1TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3685.9	Standard non polar	33892256
Ceanothine B,1TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	4116.3	Semi standard non polar	33892256
Ceanothine B,1TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3675.8	Standard non polar	33892256
Ceanothine B,2TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3854.7	Semi standard non polar	33892256
Ceanothine B,2TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3760.2	Standard non polar	33892256
Ceanothine B,2TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3916.0	Semi standard non polar	33892256
Ceanothine B,2TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3777.3	Standard non polar	33892256
Ceanothine B,2TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3939.8	Semi standard non polar	33892256
Ceanothine B,2TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3746.5	Standard non polar	33892256
Ceanothine B,3TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3805.5	Semi standard non polar	33892256
Ceanothine B,3TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C)C=C2	3804.1	Standard non polar	33892256
Ceanothine B,1TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1NC(=O)C1CCCN1C)C=C2	4301.1	Semi standard non polar	33892256
Ceanothine B,1TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1NC(=O)C1CCCN1C)C=C2	3870.7	Standard non polar	33892256
Ceanothine B,1TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4309.4	Semi standard non polar	33892256
Ceanothine B,1TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	3866.3	Standard non polar	33892256
Ceanothine B,1TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4317.6	Semi standard non polar	33892256
Ceanothine B,1TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	3855.6	Standard non polar	33892256
Ceanothine B,2TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4351.3	Semi standard non polar	33892256
Ceanothine B,2TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C1CCCN1C)C=C2	4067.7	Standard non polar	33892256
Ceanothine B,2TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4341.6	Semi standard non polar	33892256
Ceanothine B,2TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)NC(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4095.5	Standard non polar	33892256
Ceanothine B,2TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4370.3	Semi standard non polar	33892256
Ceanothine B,2TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4096.3	Standard non polar	33892256
Ceanothine B,3TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4495.0	Semi standard non polar	33892256
Ceanothine B,3TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C1CCCN1C)[Si](C)(C)C(C)(C)C)C=C2	4264.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceanothine B GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-b491f79bcc26abfb1014	2017-09-01	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 - Ceanothine B 10V, Negative-QTOF	splash10-0udi-0102490000-b5491d792bc8ab962209	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 20V, Negative-QTOF	splash10-0ik9-1409630000-88bd862c825cd9bb0c2b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 40V, Negative-QTOF	splash10-0006-9014000000-ec653fc06ae067e8053b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 10V, Negative-QTOF	splash10-0udi-0000090000-b5ac20a17d832e6007d4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 20V, Negative-QTOF	splash10-0udl-3304290000-0ed7aa6a642d404d168b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 40V, Negative-QTOF	splash10-0006-6039000000-2cff834f9fe22b083a25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 10V, Positive-QTOF	splash10-0a4l-3009280000-3b8af87bd2eca6a1c969	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 20V, Positive-QTOF	splash10-001i-9005000000-66bbc0a9d6e0ad635986	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 40V, Positive-QTOF	splash10-052f-9001000000-beedb33a4b62bec35381	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 10V, Positive-QTOF	splash10-0a4i-1000090000-63ab86df29a33cc5a1c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 20V, Positive-QTOF	splash10-0a59-5100090000-50412fcb49ab1c8f0967	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceanothine B 40V, Positive-QTOF	splash10-000x-9001000000-31a0cae14b1dcfc76fbe	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

FDB000400

KNApSAcK ID

C00001996

Chemspider ID

35032855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5855405

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808531

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 Ceanothine B (HMDB0029339)

MOL for HMDB0029339 (Ceanothine B)

3D MOL for HMDB0029339 (Ceanothine B)

3D SDF for HMDB0029339 (Ceanothine B)

3D-SDF for HMDB0029339 (Ceanothine B)

PDB for HMDB0029339 (Ceanothine B)

3D PDB for HMDB0029339 (Ceanothine B)

SMILES for HMDB0029339 (Ceanothine B)

INCHI for HMDB0029339 (Ceanothine B)

Structure for HMDB0029339 (Ceanothine B)

3D Structure for HMDB0029339 (Ceanothine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra