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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:21:15 UTC

Update Date

2022-03-07 02:56:01 UTC

HMDB ID

HMDB0039005

Secondary Accession Numbers

HMDB39005

Metabolite Identification

Common Name

Hv-NCC-1

Description

Hv-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. Hv-NCC-1 has been detected, but not quantified in, brassicas. This could make HV-NCC-1 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hv-NCC-1.

Structure

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


  Mrv0541 02241209582D          

 49 53  0  0  0  0            999 V2000
   -3.5916    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    0.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    2.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    3.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3540    5.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1876    3.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  1 36  2  0  0  0  0
  2  3  1  0  0  0  0
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 48 49  1  0  0  0  0
M  END

HMDB0039005
     RDKit          3D
Hv-NCC-1
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.3199    6.2013    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    5.0162    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    4.8638    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    5.8390    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.6239    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    3.2231    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.9124    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.7920    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    1.2953    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.0171    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.4075   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.7877   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -2.6855    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -3.6181    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.3440    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.4245    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -5.7318    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -3.9210    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -4.4288    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -2.8801    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -2.1431    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -2.5146   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.7776   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.7128   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    0.8698   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.4014    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.3099    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8773    2.2552   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209582D          

 49 53  0  0  0  0            999 V2000
   -3.5916    2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8391    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4166    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3526   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2687   -2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5176   -4.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039005

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)

> <INCHI_KEY>
INOJDBSSBUQCKE-UHFFFAOYSA-N

> <FORMULA>
C35H42N4O10

> <MOLECULAR_WEIGHT>
678.7288

> <EXACT_MASS>
678.290093584

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.06005021241346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.4417680523333314

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.841402336866189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9371291013724368

> <JCHEM_PKA_STRONGEST_BASIC>
1.3962213356597655

> <JCHEM_POLAR_SURFACE_AREA>
234.89999999999995

> <JCHEM_REFRACTIVITY>
180.9561

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039005
     RDKit          3D
Hv-NCC-1
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.3199    6.2013    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    5.0162    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    4.8638    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    5.8390    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.6239    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    3.2231    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.9124    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.7920    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    1.2953    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.0171    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.4075   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.7877   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -2.6855    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -3.6181    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.3440    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.4245    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -5.7318    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -3.9210    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -4.4288    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -2.8801    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -2.1431    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -2.5146   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.7776   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.7128   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    0.8698   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.4014    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.3099    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6462    2.1997   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.8634   -2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7836   -0.3392   -5.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6238   -1.9496   -4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.5988   -5.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8948   -4.1796   -5.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -0.2483   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.7011   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.3265    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    2.3658    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.3593    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    2.3579    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    1.0543    3.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.0125    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.0551    2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -1.2371    4.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1020   -3.9059    3.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -4.3199    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -5.5341    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -1.0599    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -2.3747    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4404   -3.6036   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.5533    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8112   -0.0682   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.4097    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.1934   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7670   -1.2002    4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26  5  1  0
 44 27  2  0
 24  8  1  0
 40 31  1  0
 20 13  2  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 14 57  1  0
 16 58  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 25 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 32 75  1  0
 36 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 43 84  1  0
 43 85  1  0
 43 86  1  0
 45 87  1  0
 45 88  1  0
 46 89  1  0
 46 90  1  0
 49 91  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      -6.704   5.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.628   4.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.166   2.773   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.244   1.693   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.003  -0.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.392  -1.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.780   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.392   1.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.003   0.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.614   1.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.155   2.617   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.385   3.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.385   4.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.774   5.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.082   6.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.401   7.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.012   6.934   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.626   7.707   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.626   9.247   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.394  10.019   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.383  -6.167   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.771  -5.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.160  -6.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.235  -5.243   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.780  -5.551   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.079  -8.787   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.311  -7.863   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.700  -8.479   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.856 -10.019   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0       3.619  -3.854   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.079  -4.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.155  -2.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.614  -1.387   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.690  -0.155   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -4.546   6.626   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.162   5.237   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.238   4.005   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.698   4.005   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -1.774   2.617   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       1.463   6.626   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.998   5.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.079   3.854   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.468   4.162   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.700   3.233   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.401   0.925   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.012   1.693   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.169   3.233   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.624   5.702   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.084   5.702   0.000  0.00  0.00           O+0
CONECT    1    2   17   36                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6    9   33                                                  
CONECT    6    5                                                            
CONECT    7    8   46                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8   10                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   31                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   23   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   22   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33    5   32   34                                                  
CONECT   34   10   33                                                       
CONECT   35   18   36                                                       
CONECT   36    1   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   14   37   39                                                  
CONECT   39   12   38                                                       
CONECT   40   41                                                            
CONECT   41   13   40   42                                                  
CONECT   42   11   41   43                                                  
CONECT   43   42   44   49                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46    7   45   47                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0039005
HETATM    1  C1  UNL     1       0.320   6.201   3.221  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.641   5.016   2.526  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.524   4.864   1.158  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.106   5.839   0.490  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.861   3.624   0.447  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.280   3.223   0.619  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.259   3.912   0.970  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.251   1.792   0.269  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.997   1.295   0.502  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.993  -0.017   0.171  1.00  0.00           N  
HETATM   11  C7  UNL     1       2.230  -0.407  -0.279  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.579  -1.788  -0.663  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.023  -2.685   0.394  1.00  0.00           C  
HETATM   14  N2  UNL     1       2.150  -3.618   0.918  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.742  -4.344   1.866  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.165  -5.424   2.653  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.968  -5.732   2.435  1.00  0.00           O  
HETATM   18  C12 UNL     1       4.041  -3.921   2.012  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.083  -4.429   2.942  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.178  -2.880   1.072  1.00  0.00           C  
HETATM   21  C15 UNL     1       5.446  -2.143   0.916  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.167  -2.515  -0.340  1.00  0.00           C  
HETATM   23  O5  UNL     1       7.348  -1.778  -0.422  1.00  0.00           O  
HETATM   24  C17 UNL     1       2.997   0.713  -0.217  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.422   0.870  -0.652  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.161   2.401   1.027  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.238   2.310   0.527  1.00  0.00           C  
HETATM   28  N3  UNL     1      -1.544   2.244  -0.783  1.00  0.00           N  
HETATM   29  C21 UNL     1      -2.877   2.255  -0.876  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.646   2.200  -2.164  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.260   0.863  -2.424  1.00  0.00           C  
HETATM   32  N4  UNL     1      -4.964   0.934  -3.691  1.00  0.00           N  
HETATM   33  C24 UNL     1      -4.432  -0.087  -4.511  1.00  0.00           C  
HETATM   34  O6  UNL     1      -4.784  -0.339  -5.680  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.396  -0.804  -3.757  1.00  0.00           C  
HETATM   36  C26 UNL     1      -2.624  -1.950  -4.309  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.875  -1.599  -5.412  1.00  0.00           O  
HETATM   38  C27 UNL     1      -3.588  -3.057  -4.675  1.00  0.00           C  
HETATM   39  O8  UNL     1      -2.895  -4.180  -5.120  1.00  0.00           O  
HETATM   40  C28 UNL     1      -3.308  -0.248  -2.560  1.00  0.00           C  
HETATM   41  C29 UNL     1      -2.375  -0.701  -1.497  1.00  0.00           C  
HETATM   42  C30 UNL     1      -3.448   2.327   0.362  1.00  0.00           C  
HETATM   43  C31 UNL     1      -4.889   2.366   0.738  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.360   2.359   1.274  1.00  0.00           C  
HETATM   45  C33 UNL     1      -2.637   2.358   2.735  1.00  0.00           C  
HETATM   46  C34 UNL     1      -2.904   1.054   3.379  1.00  0.00           C  
HETATM   47  C35 UNL     1      -1.921   0.013   3.361  1.00  0.00           C  
HETATM   48  O9  UNL     1      -0.804   0.055   2.841  1.00  0.00           O  
HETATM   49  O10 UNL     1      -2.207  -1.237   4.001  1.00  0.00           O  
HETATM   50  H1  UNL     1       1.218   6.809   3.461  1.00  0.00           H  
HETATM   51  H2  UNL     1      -0.212   5.897   4.170  1.00  0.00           H  
HETATM   52  H3  UNL     1      -0.405   6.840   2.670  1.00  0.00           H  
HETATM   53  H4  UNL     1       0.571   3.657  -0.626  1.00  0.00           H  
HETATM   54  H5  UNL     1       0.204  -0.698   0.223  1.00  0.00           H  
HETATM   55  H6  UNL     1       1.654  -2.193  -1.194  1.00  0.00           H  
HETATM   56  H7  UNL     1       3.319  -1.772  -1.537  1.00  0.00           H  
HETATM   57  H8  UNL     1       1.159  -3.766   0.638  1.00  0.00           H  
HETATM   58  H9  UNL     1       2.703  -5.965   3.400  1.00  0.00           H  
HETATM   59  H10 UNL     1       5.102  -3.906   3.899  1.00  0.00           H  
HETATM   60  H11 UNL     1       6.078  -4.320   2.420  1.00  0.00           H  
HETATM   61  H12 UNL     1       4.957  -5.534   3.055  1.00  0.00           H  
HETATM   62  H13 UNL     1       5.309  -1.060   1.005  1.00  0.00           H  
HETATM   63  H14 UNL     1       6.116  -2.375   1.822  1.00  0.00           H  
HETATM   64  H15 UNL     1       5.603  -2.318  -1.265  1.00  0.00           H  
HETATM   65  H16 UNL     1       6.440  -3.604  -0.252  1.00  0.00           H  
HETATM   66  H17 UNL     1       7.701  -1.553   0.465  1.00  0.00           H  
HETATM   67  H18 UNL     1       5.061   1.298   0.124  1.00  0.00           H  
HETATM   68  H19 UNL     1       4.435   1.622  -1.490  1.00  0.00           H  
HETATM   69  H20 UNL     1       4.811  -0.068  -1.091  1.00  0.00           H  
HETATM   70  H21 UNL     1       0.200   2.410   2.125  1.00  0.00           H  
HETATM   71  H22 UNL     1      -0.844   2.193  -1.590  1.00  0.00           H  
HETATM   72  H23 UNL     1      -3.000   2.481  -3.018  1.00  0.00           H  
HETATM   73  H24 UNL     1      -4.423   2.986  -2.078  1.00  0.00           H  
HETATM   74  H25 UNL     1      -4.967   0.665  -1.581  1.00  0.00           H  
HETATM   75  H26 UNL     1      -5.704   1.608  -3.922  1.00  0.00           H  
HETATM   76  H27 UNL     1      -1.944  -2.381  -3.544  1.00  0.00           H  
HETATM   77  H28 UNL     1      -1.162  -2.287  -5.558  1.00  0.00           H  
HETATM   78  H29 UNL     1      -4.224  -2.736  -5.545  1.00  0.00           H  
HETATM   79  H30 UNL     1      -4.217  -3.356  -3.815  1.00  0.00           H  
HETATM   80  H31 UNL     1      -3.098  -4.961  -4.552  1.00  0.00           H  
HETATM   81  H32 UNL     1      -1.322  -0.412  -1.684  1.00  0.00           H  
HETATM   82  H33 UNL     1      -2.641  -0.310  -0.493  1.00  0.00           H  
HETATM   83  H34 UNL     1      -2.410  -1.815  -1.375  1.00  0.00           H  
HETATM   84  H35 UNL     1      -5.265   1.374   1.054  1.00  0.00           H  
HETATM   85  H36 UNL     1      -5.435   2.638  -0.213  1.00  0.00           H  
HETATM   86  H37 UNL     1      -5.132   3.136   1.470  1.00  0.00           H  
HETATM   87  H38 UNL     1      -1.774   2.812   3.299  1.00  0.00           H  
HETATM   88  H39 UNL     1      -3.569   2.986   2.945  1.00  0.00           H  
HETATM   89  H40 UNL     1      -3.147   1.302   4.473  1.00  0.00           H  
HETATM   90  H41 UNL     1      -3.937   0.671   3.046  1.00  0.00           H  
HETATM   91  H42 UNL     1      -2.767  -1.200   4.863  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   26   53
CONECT    6    7    7    8
CONECT    8    9    9   24
CONECT    9   10   26
CONECT   10   11   54
CONECT   11   12   24   24
CONECT   12   13   55   56
CONECT   13   14   20   20
CONECT   14   15   57
CONECT   15   16   18   18
CONECT   16   17   17   58
CONECT   18   19   20
CONECT   19   59   60   61
CONECT   20   21
CONECT   21   22   62   63
CONECT   22   23   64   65
CONECT   23   66
CONECT   24   25
CONECT   25   67   68   69
CONECT   26   27   70
CONECT   27   28   44   44
CONECT   28   29   71
CONECT   29   30   42   42
CONECT   30   31   72   73
CONECT   31   32   40   74
CONECT   32   33   75
CONECT   33   34   34   35
CONECT   35   36   40   40
CONECT   36   37   38   76
CONECT   37   77
CONECT   38   39   78   79
CONECT   39   80
CONECT   40   41
CONECT   41   81   82   83
CONECT   42   43   44
CONECT   43   84   85   86
CONECT   44   45
CONECT   45   46   87   88
CONECT   46   47   89   90
CONECT   47   48   48   49
CONECT   49   91
END

HMDB0039005
     RDKit          3D
Hv-NCC-1
 91 95  0  0  0  0  0  0  0  0999 V2000
    0.3199    6.2013    3.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    5.0162    2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5236    4.8638    1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    5.8390    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609    3.6239    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801    3.2231    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.9124    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    1.7920    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    1.2953    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -0.0171    0.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -0.4075   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.7877   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -2.6855    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -3.6181    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -4.3440    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -5.4245    2.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -5.7318    2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412   -3.9210    2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835   -4.4288    2.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780   -2.8801    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464   -2.1431    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670   -2.5146   -0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -1.7776   -0.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    0.7128   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    0.8698   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.4014    1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    2.3099    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5439    2.2443   -0.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    2.2552   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    2.1997   -2.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.8634   -2.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    0.9337   -3.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.0872   -4.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7836   -0.3392   -5.6799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.8039   -3.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -1.9496   -4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752   -1.5988   -5.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -3.0571   -4.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -4.1796   -5.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -0.2483   -2.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -0.7011   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4479    2.3265    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    2.3658    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    2.3593    1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    2.3579    2.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040    1.0543    3.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    0.0125    3.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.0551    2.8406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -1.2371    4.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    6.8093    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    5.8966    4.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054    6.8401    2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    3.6566   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.6978    0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -2.1926   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -1.7716   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586   -3.7661    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -5.9647    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -3.9059    3.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784   -4.3199    2.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -5.5341    3.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   -1.0599    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -2.3747    1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034   -2.3181   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   -3.6036   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -1.5533    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    1.2983    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    1.6216   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -0.0682   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.4097    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.1934   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    2.4815   -3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    2.9860   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    0.6646   -1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7041    1.6081   -3.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443   -2.3810   -3.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -2.2873   -5.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -2.7358   -5.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2168   -3.3560   -3.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -4.9615   -4.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.4121   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409   -0.3095   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -1.8150   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    1.3735    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    2.6384   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1323    3.1362    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7741    2.8118    3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.9856    2.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469    1.3019    4.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    0.6706    3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -1.2002    4.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(5-{[4-(1,2-dihydroxyethyl)-5-hydroxy-3-methyl-2H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoate	HMDB

Chemical Formula

C₃₅H₄₂N₄O₁₀

Average Molecular Weight

678.7288

Monoisotopic Molecular Weight

678.290093584

IUPAC Name

3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

Traditional Name

3-(5-{[4-(1,2-dihydroxyethyl)-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl}-2-(2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl)-4-methyl-1H-pyrrol-3-yl)propanoic acid

CAS Registry Number

135972-64-4

SMILES

COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O

InChI Identifier

InChI=1S/C35H42N4O10/c1-14-18(8-9-40)23(36-24(14)12-41)11-21-17(4)28-32(38-21)29(30(33(28)46)35(48)49-5)31-19(6-7-26(44)45)15(2)20(37-31)10-22-16(3)27(25(43)13-42)34(47)39-22/h12,22,25,29-30,36-38,40,42-43H,6-11,13H2,1-5H3,(H,39,47)(H,44,45)

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039005)
Cytoplasm (HMDB: HMDB0039005)

Source

Exogenous

Food

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.054 g/L	ALOGPS
logP	1.83	ALOGPS
logP	0.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	180.96 m³·mol⁻¹	ChemAxon
Polarizability	72.06 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
DarkChem	[M+H]+	257.27	31661259
DarkChem	[M-H]-	243.857	31661259
DeepCCS	[M+H]+	252.186	30932474
DeepCCS	[M-H]-	250.296	30932474
DeepCCS	[M-2H]-	283.535	30932474
DeepCCS	[M+Na]+	257.861	30932474
AllCCS	[M+H]+	255.7	32859911
AllCCS	[M+H-H2O]+	254.7	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	256.9	32859911
AllCCS	[M-H]-	258.5	32859911
AllCCS	[M+Na-2H]-	262.9	32859911
AllCCS	[M+HCOO]-	267.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hv-NCC-1	COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O	6034.9	Standard polar	33892256
Hv-NCC-1	COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O	4142.0	Standard non polar	33892256
Hv-NCC-1	COC(=O)C1C(C2=C(CCC(O)=O)C(C)=C(CC3NC(=O)C(C(O)CO)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O	5989.4	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 - Hv-NCC-1 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hv-NCC-1 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Hv-NCC-1 10V, Positive-QTOF	splash10-03fu-0000009000-0754641724bfa4e7f064	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Positive-QTOF	splash10-03xu-1000009000-7782d1a382beea2d97f5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Positive-QTOF	splash10-0w2l-4000294000-ac7adc241324c95a1367	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Negative-QTOF	splash10-056r-1000009000-b8213b2b358e243e6e1b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Negative-QTOF	splash10-0ara-3000039000-cbdb3b5e483dfe971e9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Negative-QTOF	splash10-0a4u-6010091000-61a26df1efc5f2ffe181	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Positive-QTOF	splash10-01tc-0000009000-88a4a1d6a638e94432a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Positive-QTOF	splash10-0gyo-0101009000-7f535161c5f470e416d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Positive-QTOF	splash10-004i-0040098000-4ffed281dfd391984c74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 10V, Negative-QTOF	splash10-004i-0000019000-abccbd7e6134941351ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 20V, Negative-QTOF	splash10-0ftr-0000059000-5192ffa2a6be2f2f6e93	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hv-NCC-1 40V, Negative-QTOF	splash10-00vi-1070279000-e32365c466a7a6caba5b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019881

KNApSAcK ID

C00057036

Chemspider ID

35014711

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15088501

PDB ID

Not Available

ChEBI ID

168498

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 Hv-NCC-1 (HMDB0039005)

MOL for HMDB0039005 (Hv-NCC-1)

3D MOL for HMDB0039005 (Hv-NCC-1)

3D SDF for HMDB0039005 (Hv-NCC-1)

3D-SDF for HMDB0039005 (Hv-NCC-1)

PDB for HMDB0039005 (Hv-NCC-1)

3D PDB for HMDB0039005 (Hv-NCC-1)

SMILES for HMDB0039005 (Hv-NCC-1)

INCHI for HMDB0039005 (Hv-NCC-1)

Structure for HMDB0039005 (Hv-NCC-1)

3D Structure for HMDB0039005 (Hv-NCC-1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra