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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:30:42 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038229

Secondary Accession Numbers

HMDB38229

Metabolite Identification

Common Name

Bn-NCC-1

Description

Bn-NCC-1 belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Bn-NCC-1 has been detected, but not quantified in, brassicas. This could make BN-NCC-1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bn-NCC-1.

Structure

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


  Mrv0541 02241210412D          

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M  END

HMDB0038229
     RDKit          3D
Bn-NCC-1
 92 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241210412D          

 52 56  0  0  0  0            999 V2000
    1.7033   -2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4030   -0.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2514   -2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9181   -3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  2  0  0  0  0
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 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038229

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)

> <INCHI_KEY>
GVQYIMKPSDOTAH-UHFFFAOYSA-N

> <FORMULA>
C37H40N4O11

> <MOLECULAR_WEIGHT>
716.7337

> <EXACT_MASS>
716.269358142

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
75.03668753983011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6809146299999997

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.010598708693785

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5111296539601886

> <JCHEM_PKA_STRONGEST_BASIC>
1.690515388225194

> <JCHEM_POLAR_SURFACE_AREA>
248.80999999999995

> <JCHEM_REFRACTIVITY>
188.59050000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038229
     RDKit          3D
Bn-NCC-1
 92 96  0  0  0  0  0  0  0  0999 V2000
   -9.7719    1.0342   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1409    0.4721   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -0.2057   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.1762   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466    1.2764   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075   -0.7376    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.3416    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.0759    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -0.9601    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.5628   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.4454   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.2764   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.6687   -1.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.0668   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.7050   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.0686   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.3958   -0.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.7818    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.1623    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4349    0.6359    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.3703   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.6322   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.4873   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1979    1.9192   -1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7715   -1.9377   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3759   -2.0776   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8786   -3.3134    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -4.0890   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -3.0667    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.5851    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.5076    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.1848   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.6004   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.9699   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    3.5857   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.8860    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    2.0076    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4857    1.5917   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8714    0.6174    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.7370   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2917    1.9932   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    3.9162    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    1.3652    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -0.3879    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.6854    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7981   -1.4585   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -2.4745   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    0.7260    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4880    1.1177    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    4.0926   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.3595    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4942   -3.5381   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.3935    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.0062    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    2.2922    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.6126   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    3.1688   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4085    1.5258    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7540    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473   -1.9068    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 14 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 10 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 42 48  1  0
 48 49  1  0
  6 50  1  0
 50 51  1  0
 51 52  2  0
 51  3  1  0
 48  8  2  0
 38 11  1  0
 35 12  2  0
 23 16  2  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  9 62  1  0
 11 63  1  0
 13 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  0
 19 68  1  0
 22 69  1  0
 22 70  1  0
 22 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 38 82  1  0
 41 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  1  0
 44 87  1  0
 47 88  1  0
 49 89  1  0
 49 90  1  0
 49 91  1  0
 50 92  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  O   UNK     0       3.179  -5.149   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.721   4.062   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.697   2.871   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.283   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.457   4.242   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.075   5.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.252   7.009   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.737   1.732   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.523   0.783   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.067   1.400   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.756   0.575   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.663   1.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.195   1.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.791  -0.374   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.199  -0.834   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.233  -2.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.477  -3.712   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.141  -3.835   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.964  -2.534   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.550  -2.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.772  -2.190   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.679  -0.552   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.375   0.271   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.861   1.650   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.840   2.840   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.129  -1.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.619  -1.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.812  -2.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.842  -4.435   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.469  -4.923   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.279  -6.438   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.714  -7.273   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.738  -5.476   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.527  -4.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.038  -4.923   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.791  -6.497   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.601  -7.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.020  -9.210   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.136 -10.282   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.369  -0.114   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.993   0.377   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.373   1.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.106   3.015   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.737   3.110   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.655  -9.706   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.837  -7.505   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.342   8.099   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.943   9.590   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.834   7.700   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.924   8.791   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.415   8.392   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.525  10.282   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3                                                            
CONECT    3    2    4   10                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   47                                                       
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   14   26   28                                                  
CONECT   28   16   27   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   17   29   31                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   22   40   42                                                  
CONECT   42   24   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   38                                                            
CONECT   46   31                                                            
CONECT   47    7   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

COMPND    HMDB0038229
HETATM    1  C1  UNL     1      -9.772   1.034  -2.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.141   0.472  -1.438  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.414  -0.206  -0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.097   0.176  -0.169  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.447   1.276  -0.895  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.607  -0.738   0.841  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.545  -0.342   1.759  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.201  -0.076   1.106  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.682  -0.960   0.218  1.00  0.00           N  
HETATM   10  C9  UNL     1      -2.423  -0.563  -0.171  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.669  -1.445  -1.043  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.198  -1.276  -1.142  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.761  -0.669  -1.851  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.953  -1.067  -1.361  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.264  -0.705  -1.976  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.175   0.069  -1.104  1.00  0.00           C  
HETATM   17  N3  UNL     1       3.977   1.396  -0.875  1.00  0.00           N  
HETATM   18  C15 UNL     1       4.815   1.782   0.118  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.876   3.162   0.578  1.00  0.00           C  
HETATM   20  O1  UNL     1       5.774   3.352   1.502  1.00  0.00           O  
HETATM   21  C17 UNL     1       5.544   0.706   0.525  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.435   0.636   1.731  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.154  -0.370  -0.263  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.940  -1.632  -0.261  1.00  0.00           C  
HETATM   25  C21 UNL     1       7.162  -1.487  -1.178  1.00  0.00           C  
HETATM   26  O2  UNL     1       8.007  -0.473  -0.821  1.00  0.00           O  
HETATM   27  C22 UNL     1       8.943  -0.408   0.156  1.00  0.00           C  
HETATM   28  O3  UNL     1       9.168  -1.411   0.885  1.00  0.00           O  
HETATM   29  C23 UNL     1       9.732   0.836   0.416  1.00  0.00           C  
HETATM   30  C24 UNL     1       9.266   1.999  -0.359  1.00  0.00           C  
HETATM   31  O4  UNL     1       8.198   1.919  -1.052  1.00  0.00           O  
HETATM   32  O5  UNL     1       9.944   3.188  -0.369  1.00  0.00           O  
HETATM   33  C25 UNL     1       1.772  -1.938  -0.319  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.750  -2.623   0.570  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.376  -2.078  -0.188  1.00  0.00           C  
HETATM   36  C28 UNL     1      -0.619  -2.778   0.553  1.00  0.00           C  
HETATM   37  O6  UNL     1      -0.540  -3.218   1.695  1.00  0.00           O  
HETATM   38  C29 UNL     1      -1.795  -2.859  -0.444  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.879  -3.313   0.368  1.00  0.00           C  
HETATM   40  O7  UNL     1      -3.752  -4.089  -0.211  1.00  0.00           O  
HETATM   41  O8  UNL     1      -3.141  -3.067   1.678  1.00  0.00           O  
HETATM   42  C31 UNL     1      -2.178   0.585   0.468  1.00  0.00           C  
HETATM   43  C32 UNL     1      -1.016   1.508   0.310  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.147   2.185  -1.067  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.560   2.600  -1.246  1.00  0.00           C  
HETATM   46  O9  UNL     1      -3.254   1.970  -2.135  1.00  0.00           O  
HETATM   47  O10 UNL     1      -3.232   3.586  -0.576  1.00  0.00           O  
HETATM   48  C35 UNL     1      -3.286   0.886   1.276  1.00  0.00           C  
HETATM   49  C36 UNL     1      -3.378   2.008   2.229  1.00  0.00           C  
HETATM   50  N4  UNL     1      -7.713  -1.389   1.424  1.00  0.00           N  
HETATM   51  C37 UNL     1      -8.808  -1.204   0.536  1.00  0.00           C  
HETATM   52  O11 UNL     1      -9.900  -1.828   0.633  1.00  0.00           O  
HETATM   53  H1  UNL     1     -10.337   1.519  -3.022  1.00  0.00           H  
HETATM   54  H2  UNL     1     -10.535  -0.072  -2.670  1.00  0.00           H  
HETATM   55  H3  UNL     1     -10.376   0.045  -0.871  1.00  0.00           H  
HETATM   56  H4  UNL     1      -6.330   1.018  -1.951  1.00  0.00           H  
HETATM   57  H5  UNL     1      -7.155   2.147  -0.847  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.486   1.592  -0.417  1.00  0.00           H  
HETATM   59  H7  UNL     1      -6.147  -1.689   0.220  1.00  0.00           H  
HETATM   60  H8  UNL     1      -5.377  -1.084   2.543  1.00  0.00           H  
HETATM   61  H9  UNL     1      -5.871   0.617   2.255  1.00  0.00           H  
HETATM   62  H10 UNL     1      -4.266  -1.737  -0.168  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.167  -1.502  -2.017  1.00  0.00           H  
HETATM   64  H12 UNL     1       0.667  -0.015  -2.634  1.00  0.00           H  
HETATM   65  H13 UNL     1       3.808  -1.661  -2.263  1.00  0.00           H  
HETATM   66  H14 UNL     1       3.162  -0.163  -2.918  1.00  0.00           H  
HETATM   67  H15 UNL     1       3.292   1.993  -1.386  1.00  0.00           H  
HETATM   68  H16 UNL     1       4.270   3.916   0.213  1.00  0.00           H  
HETATM   69  H17 UNL     1       7.191   1.365   1.812  1.00  0.00           H  
HETATM   70  H18 UNL     1       6.836  -0.388   1.803  1.00  0.00           H  
HETATM   71  H19 UNL     1       5.682   0.685   2.584  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.144  -1.960   0.738  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.343  -2.432  -0.790  1.00  0.00           H  
HETATM   74  H22 UNL     1       6.798  -1.459  -2.205  1.00  0.00           H  
HETATM   75  H23 UNL     1       7.740  -2.474  -1.027  1.00  0.00           H  
HETATM   76  H24 UNL     1      10.818   0.726   0.369  1.00  0.00           H  
HETATM   77  H25 UNL     1       9.488   1.118   1.504  1.00  0.00           H  
HETATM   78  H26 UNL     1       9.613   4.093  -0.089  1.00  0.00           H  
HETATM   79  H27 UNL     1       2.199  -3.360   1.225  1.00  0.00           H  
HETATM   80  H28 UNL     1       3.417  -3.234  -0.020  1.00  0.00           H  
HETATM   81  H29 UNL     1       3.254  -1.872   1.237  1.00  0.00           H  
HETATM   82  H30 UNL     1      -1.494  -3.538  -1.267  1.00  0.00           H  
HETATM   83  H31 UNL     1      -3.183  -2.393   2.334  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.034   1.006   0.422  1.00  0.00           H  
HETATM   85  H33 UNL     1      -1.073   2.292   1.056  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.790   1.613  -1.884  1.00  0.00           H  
HETATM   87  H35 UNL     1      -0.581   3.169  -0.988  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.975   4.151  -0.926  1.00  0.00           H  
HETATM   89  H37 UNL     1      -4.375   2.474   2.143  1.00  0.00           H  
HETATM   90  H38 UNL     1      -3.408   1.526   3.275  1.00  0.00           H  
HETATM   91  H39 UNL     1      -2.608   2.754   2.168  1.00  0.00           H  
HETATM   92  H40 UNL     1      -7.747  -1.907   2.342  1.00  0.00           H  
CONECT    1    2    2   53   54
CONECT    2    3   55
CONECT    3    4    4   51
CONECT    4    5    6
CONECT    5   56   57   58
CONECT    6    7   50   59
CONECT    7    8   60   61
CONECT    8    9   48   48
CONECT    9   10   62
CONECT   10   11   42   42
CONECT   11   12   38   63
CONECT   12   13   35   35
CONECT   13   14   64
CONECT   14   15   33   33
CONECT   15   16   65   66
CONECT   16   17   23   23
CONECT   17   18   67
CONECT   18   19   21   21
CONECT   19   20   20   68
CONECT   21   22   23
CONECT   22   69   70   71
CONECT   23   24
CONECT   24   25   72   73
CONECT   25   26   74   75
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   76   77
CONECT   30   31   31   32
CONECT   32   78
CONECT   33   34   35
CONECT   34   79   80   81
CONECT   35   36
CONECT   36   37   37   38
CONECT   38   39   82
CONECT   39   40   40   41
CONECT   41   83
CONECT   42   43   48
CONECT   43   44   84   85
CONECT   44   45   86   87
CONECT   45   46   46   47
CONECT   47   88
CONECT   48   49
CONECT   49   89   90   91
CONECT   50   51   92
CONECT   51   52   52
END

HMDB0038229
     RDKit          3D
Bn-NCC-1
 92 96  0  0  0  0  0  0  0  0999 V2000
   -9.7719    1.0342   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1409    0.4721   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4139   -0.2057   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    0.1762   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4466    1.2764   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075   -0.7376    0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452   -0.3416    1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.0759    1.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -0.9601    0.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228   -0.5628   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -1.4454   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1977   -1.2764   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -0.6687   -1.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -1.0668   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.7050   -1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    0.0686   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773    1.3958   -0.8746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.7818    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.1623    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736    3.3515    1.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    0.7058    0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4349    0.6359    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.3703   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -1.6322   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1615   -1.4873   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071   -0.4735   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435   -0.4084    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685   -1.4113    0.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316    0.8363    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2657    1.9993   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1979    1.9192   -1.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438    3.1885   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715   -1.9377   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -2.6227    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -2.0776   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -2.7776    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402   -3.2184    1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -2.8594   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786   -3.3134    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -4.0890   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -3.0667    1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784    0.5851    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.5076    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.1848   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    2.6004   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537    1.9699   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324    3.5857   -0.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    0.8860    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    2.0076    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -1.3890    1.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8081   -1.2038    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9004   -1.8276    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3369    1.5192   -3.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5345   -0.0717   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760    0.0447   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3302    1.0178   -1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546    2.1468   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857    1.5917   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1468   -1.6889    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769   -1.0836    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    0.6174    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2656   -1.7370   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.5018   -2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665   -0.0149   -2.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -1.6612   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.1631   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2917    1.9932   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2704    3.9162    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912    1.3652    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -0.3879    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    0.6854    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445   -1.9595    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -2.4315   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.4585   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404   -2.4745   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    0.7260    0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4880    1.1177    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133    4.0926   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.3595    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172   -3.2342   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -1.8722    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -3.5381   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.3935    2.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.0062    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735    2.2922    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    1.6126   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    3.1688   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748    4.1514   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753    2.4741    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    1.5258    3.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    2.7540    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7473   -1.9068    2.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
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 18 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
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 10 42  2  0
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  6 50  1  0
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  6 59  1  0
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  7 61  1  0
  9 62  1  0
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 50 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate	HMDB

Chemical Formula

C₃₇H₄₀N₄O₁₁

Average Molecular Weight

716.7337

Monoisotopic Molecular Weight

716.269358142

IUPAC Name

2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

Traditional Name

2-[(3-{2-[(2-carboxyacetyl)oxy]ethyl}-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid

CAS Registry Number

152571-56-7

SMILES

CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C

InChI Identifier

InChI=1S/C37H40N4O11/c1-6-19-15(2)23(41-36(19)49)11-22-17(4)21(7-8-27(43)44)33(39-22)31-32(37(50)51)35(48)30-18(5)24(40-34(30)31)12-25-20(16(3)26(14-42)38-25)9-10-52-29(47)13-28(45)46/h6,14,23,31-32,38-40H,1,7-13H2,2-5H3,(H,41,49)(H,43,44)(H,45,46)(H,50,51)

InChI Key

GVQYIMKPSDOTAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Tetracarboxylic acid or derivatives
Aryl ketone
Aryl alkyl ketone
Aryl-aldehyde
Substituted pyrrole
1,3-dicarbonyl compound
Pyrrole
Pyrroline
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Secondary carboxylic acid amide
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038229)
Cell membrane (HMDB: HMDB0038229)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038229)

Source

Exogenous

Exogenous (HMDB: HMDB0038229)

Food

Food (HMDB: HMDB0038229)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038229)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038229)

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	0.02 g/L	ALOGPS
logP	2.52	ALOGPS
logP	2.68	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.81 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	188.59 m³·mol⁻¹	ChemAxon
Polarizability	75.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	253.306	30932474
DeepCCS	[M-H]-	251.482	30932474
DeepCCS	[M-2H]-	285.101	30932474
DeepCCS	[M+Na]+	258.912	30932474
AllCCS	[M+H]+	262.9	32859911
AllCCS	[M+H-H2O]+	262.1	32859911
AllCCS	[M+NH4]+	263.6	32859911
AllCCS	[M+Na]+	263.8	32859911
AllCCS	[M-H]-	262.5	32859911
AllCCS	[M+Na-2H]-	266.9	32859911
AllCCS	[M+HCOO]-	271.9	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.	5.64 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9304 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.42 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2753.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	151.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	193.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	152.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	537.9 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	602.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	157.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1273.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	704.3 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	1902.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	427.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	239.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	128.4 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	170.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bn-NCC-1	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C	6880.5	Standard polar	33892256
Bn-NCC-1	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C	3780.9	Standard non polar	33892256
Bn-NCC-1	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC(=O)CC(O)=O)C(C)=C(N1)C=O)=C2C	6165.1	Semi standard non polar	33892256

Spectra

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

FDB017474

KNApSAcK ID

Not Available

Chemspider ID

35014542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752318

PDB ID

Not Available

ChEBI ID

168525

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 Bn-NCC-1 (HMDB0038229)

MOL for HMDB0038229 (Bn-NCC-1)

3D MOL for HMDB0038229 (Bn-NCC-1)

3D SDF for HMDB0038229 (Bn-NCC-1)

3D-SDF for HMDB0038229 (Bn-NCC-1)

PDB for HMDB0038229 (Bn-NCC-1)

3D PDB for HMDB0038229 (Bn-NCC-1)

SMILES for HMDB0038229 (Bn-NCC-1)

INCHI for HMDB0038229 (Bn-NCC-1)

Structure for HMDB0038229 (Bn-NCC-1)

3D Structure for HMDB0038229 (Bn-NCC-1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized