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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:32:19 UTC

Update Date

2022-03-07 02:54:32 UTC

HMDB ID

HMDB0035528

Secondary Accession Numbers

HMDB35528

Metabolite Identification

Common Name

Capsicum annuum Fluorescent chlorophyll catabolite

Description

Capsicum annuum Fluorescent chlorophyll catabolite 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. Capsicum annuum Fluorescent chlorophyll catabolite has been detected, but not quantified in, several different foods, such as red bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), and herbs and spices. This could make capsicum annuum fluorescent chlorophyll catabolite a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Capsicum annuum Fluorescent chlorophyll catabolite.

Structure

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

  Mrv0541 02241207532D          

 46 50  0  0  0  0            999 V2000
    1.7862    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    2.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2651    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2651   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2252   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
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 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 42  1  0  0  0  0
 32 43  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 45  1  0  0  0  0
 36 46  2  0  0  0  0
 37 38  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0035528
     RDKit          3D
Capsicum annuum Fluorescent chlorophyll catabolite
 86 90  0  0  0  0  0  0  0  0999 V2000
    2.2099    5.7487   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    4.4979   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.6424   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    2.3842   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    1.6456   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    1.7850   -2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.8626   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.3034   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.5587   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -1.7218   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.1920    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3826    3.4544    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    4.7971    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    2.6003    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9562   -2.1227    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.1322    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8172   -5.6958   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -5.4892   -1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1729   -0.3301   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9463   -0.9811   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -2.7622   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9570    2.8728   -4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 44 86  1  0
M  END

  Mrv0541 02241207532D          

 46 50  0  0  0  0            999 V2000
    1.7862    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    0.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    0.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6981    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    1.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    2.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085    2.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0210    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -2.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    3.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -3.1502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -2.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3342   -3.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -3.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -3.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 42  1  0  0  0  0
 32 43  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 45  1  0  0  0  0
 36 46  2  0  0  0  0
 37 38  2  0  0  0  0
 40 41  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035528

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-

> <INCHI_KEY>
ULSSSZOYSMVFIJ-YCNYHXFESA-N

> <FORMULA>
C35H40N4O7

> <MOLECULAR_WEIGHT>
628.7147

> <EXACT_MASS>
628.289699654

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.71532714237448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
1.7615299082188025

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.098566713790749

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.495921891669704

> <JCHEM_PKA_STRONGEST_BASIC>
7.0726530818141295

> <JCHEM_POLAR_SURFACE_AREA>
170.77999999999997

> <JCHEM_REFRACTIVITY>
175.48660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035528
     RDKit          3D
Capsicum annuum Fluorescent chlorophyll catabolite
 86 90  0  0  0  0  0  0  0  0999 V2000
    2.2099    5.7487   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    4.4979   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.6424   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    2.3842   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    1.6456   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    1.7850   -2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.8626   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.3034   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.5587   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -1.7218   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.1920    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.5607    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -0.6233   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.5817    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    0.3053   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.4535    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.5870    1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    2.7732    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    3.3396    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.6523    3.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    3.4544    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    4.7971    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    2.6003    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    2.9635   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    3.3148   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.5386    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.7683    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.1227    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.1322    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -3.8251    2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.2483    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -3.2840    2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -2.4130    2.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -4.3557    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -4.4508    4.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.1222   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -3.4449   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -4.6019   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -5.6958   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -5.4892   -1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9371   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.3298   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -2.2103   -3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.8843   -3.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    4.0287   -2.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.1723   -3.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    6.2541   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    6.3578    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    4.1123    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.1189    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    2.3437    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.9341   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.2859   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.4285   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4073   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -0.0198   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -0.3301   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.6874   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    0.8410    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    4.3102    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    5.3048    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    5.5033    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    4.7907    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.1023   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    3.8311    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    3.0823   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.7357   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    4.4008   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -2.5810    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.8742    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -2.1086    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -4.2284    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -5.5608    4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -3.9751    5.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -4.1839    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.5605    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -3.2621   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.8286   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -4.4413    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -5.0425    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -7.1118    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.9811   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -2.7622   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.7543   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -1.4803   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    2.8728   -4.7858 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  2  0
  9 10  1  0
 10 11  2  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
 14 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  1  0
 42 43  1  0
  6 44  1  0
 44 45  1  0
 45 46  2  0
 45  3  1  0
 42  8  1  0
 31 11  1  0
 28 12  2  0
 23 16  2  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
 13 56  1  0
 15 57  1  0
 15 58  1  0
 17 59  1  0
 19 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 31 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
 43 85  1  0
 44 86  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       3.334   1.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.564   0.144   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.032   0.144   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.032   2.806   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.564   2.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.032  -1.396   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.300  -2.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.630  -1.396   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.630   0.144   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.170   0.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.940   1.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.170   2.806   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -1.630   2.806   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.630   4.346   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.490   4.790   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.032   4.346   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.362   5.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.334   4.143   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.972   5.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.940   4.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.972  -2.166   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.940  -1.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.362  -2.166   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.334  -1.191   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.869   4.143   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.639   2.806   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.869  -1.191   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.564   6.638   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.213  -3.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.537  -3.835   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.287  -5.177   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.490  -4.815   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.467  -1.396   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.972  -3.681   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.305  -4.469   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.305  -6.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.972   6.638   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.630   7.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.467   4.346   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.262   5.683   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.032   7.013   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.624  -5.880   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.969  -5.246   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.624  -7.421   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.639  -6.774   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.972  -6.774   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    6                                                       
CONECT    4    5   16                                                       
CONECT    5    1    4   18                                                  
CONECT    6    3    7   23                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14                                                            
CONECT   16    4   17   40                                                  
CONECT   17   16   18   28                                                  
CONECT   18    5   17   25                                                  
CONECT   19   14   20   37                                                  
CONECT   20   12   19   39                                                  
CONECT   21    8   22   34                                                  
CONECT   22   10   21   33                                                  
CONECT   23    6   24   30                                                  
CONECT   24    2   23   27                                                  
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   17                                                            
CONECT   29    7   30   32                                                  
CONECT   30   23   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29   42   43                                                  
CONECT   33   22                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   45   46                                                  
CONECT   37   19   38                                                       
CONECT   38   37                                                            
CONECT   39   20                                                            
CONECT   40   16   41                                                       
CONECT   41   40                                                            
CONECT   42   32   44                                                       
CONECT   43   32                                                            
CONECT   44   42                                                            
CONECT   45   36                                                            
CONECT   46   36                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0035528
HETATM    1  C1  UNL     1       2.210   5.749  -0.545  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.599   4.498  -0.414  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.737   3.642  -1.594  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.121   2.384  -1.508  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.478   1.646  -0.235  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.089   1.785  -2.830  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.918   0.863  -3.093  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.894  -0.303  -2.112  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.949  -0.559  -1.326  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.173  -1.722  -0.486  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.166  -2.192   0.303  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.176  -1.561   0.333  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.946  -0.623  -0.264  1.00  0.00           N  
HETATM   14  C12 UNL     1      -3.161  -0.582   0.298  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.237   0.305  -0.140  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.545   1.453   0.735  1.00  0.00           C  
HETATM   17  N3  UNL     1      -5.550   1.587   1.607  1.00  0.00           N  
HETATM   18  C15 UNL     1      -5.473   2.773   2.194  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.378   3.340   3.216  1.00  0.00           C  
HETATM   20  O1  UNL     1      -7.344   2.652   3.594  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.383   3.454   1.700  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.902   4.797   2.041  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.796   2.600   0.767  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.560   2.964  -0.027  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.932   3.315  -1.446  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.215  -1.539   1.327  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.396  -1.768   2.160  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.956  -2.123   1.311  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.171  -3.132   1.964  1.00  0.00           C  
HETATM   30  O2  UNL     1      -1.518  -3.825   2.974  1.00  0.00           O  
HETATM   31  C26 UNL     1       0.154  -3.248   1.257  1.00  0.00           C  
HETATM   32  C27 UNL     1       1.222  -3.284   2.282  1.00  0.00           C  
HETATM   33  O3  UNL     1       2.087  -2.413   2.395  1.00  0.00           O  
HETATM   34  O4  UNL     1       1.238  -4.356   3.152  1.00  0.00           O  
HETATM   35  C28 UNL     1       2.232  -4.451   4.153  1.00  0.00           C  
HETATM   36  C29 UNL     1       2.503  -2.122  -0.688  1.00  0.00           C  
HETATM   37  C30 UNL     1       3.060  -3.445  -0.933  1.00  0.00           C  
HETATM   38  C31 UNL     1       3.007  -4.602  -0.054  1.00  0.00           C  
HETATM   39  C32 UNL     1       3.817  -5.696  -0.775  1.00  0.00           C  
HETATM   40  O5  UNL     1       4.333  -5.489  -1.893  1.00  0.00           O  
HETATM   41  O6  UNL     1       3.985  -6.937  -0.187  1.00  0.00           O  
HETATM   42  C33 UNL     1       2.922  -1.330  -1.965  1.00  0.00           C  
HETATM   43  C34 UNL     1       2.794  -2.210  -3.207  1.00  0.00           C  
HETATM   44  N4  UNL     1       2.885   2.884  -3.737  1.00  0.00           N  
HETATM   45  C35 UNL     1       2.562   4.029  -2.984  1.00  0.00           C  
HETATM   46  O7  UNL     1       2.192   5.172  -3.443  1.00  0.00           O  
HETATM   47  H1  UNL     1       1.966   6.254  -1.450  1.00  0.00           H  
HETATM   48  H2  UNL     1       2.119   6.358   0.362  1.00  0.00           H  
HETATM   49  H3  UNL     1       2.815   4.112   0.586  1.00  0.00           H  
HETATM   50  H4  UNL     1       2.614   1.119   0.158  1.00  0.00           H  
HETATM   51  H5  UNL     1       3.975   2.344   0.478  1.00  0.00           H  
HETATM   52  H6  UNL     1       4.279   0.934  -0.530  1.00  0.00           H  
HETATM   53  H7  UNL     1       4.050   1.286  -3.118  1.00  0.00           H  
HETATM   54  H8  UNL     1       2.088   0.429  -4.094  1.00  0.00           H  
HETATM   55  H9  UNL     1       0.985   1.407  -3.122  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.598  -0.020  -1.070  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.173  -0.330  -0.172  1.00  0.00           H  
HETATM   58  H12 UNL     1      -4.040   0.687  -1.158  1.00  0.00           H  
HETATM   59  H13 UNL     1      -6.292   0.841   1.786  1.00  0.00           H  
HETATM   60  H14 UNL     1      -6.219   4.310   3.626  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.412   5.305   1.157  1.00  0.00           H  
HETATM   62  H16 UNL     1      -4.745   5.503   2.296  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.150   4.791   2.851  1.00  0.00           H  
HETATM   64  H18 UNL     1      -1.896   2.102  -0.016  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.054   3.831   0.453  1.00  0.00           H  
HETATM   66  H20 UNL     1      -4.018   3.082  -1.583  1.00  0.00           H  
HETATM   67  H21 UNL     1      -2.331   2.736  -2.182  1.00  0.00           H  
HETATM   68  H22 UNL     1      -2.739   4.401  -1.678  1.00  0.00           H  
HETATM   69  H23 UNL     1      -4.267  -2.581   2.902  1.00  0.00           H  
HETATM   70  H24 UNL     1      -4.699  -0.874   2.748  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.240  -2.109   1.491  1.00  0.00           H  
HETATM   72  H26 UNL     1       0.037  -4.228   0.704  1.00  0.00           H  
HETATM   73  H27 UNL     1       2.306  -5.561   4.366  1.00  0.00           H  
HETATM   74  H28 UNL     1       1.955  -3.975   5.090  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.235  -4.184   3.761  1.00  0.00           H  
HETATM   76  H30 UNL     1       3.212  -1.561   0.088  1.00  0.00           H  
HETATM   77  H31 UNL     1       4.195  -3.262  -1.130  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.791  -3.829  -2.000  1.00  0.00           H  
HETATM   79  H33 UNL     1       3.586  -4.441   0.901  1.00  0.00           H  
HETATM   80  H34 UNL     1       2.060  -5.042   0.230  1.00  0.00           H  
HETATM   81  H35 UNL     1       3.666  -7.112   0.756  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.946  -0.981  -1.858  1.00  0.00           H  
HETATM   83  H37 UNL     1       3.727  -2.762  -3.355  1.00  0.00           H  
HETATM   84  H38 UNL     1       1.864  -2.754  -3.286  1.00  0.00           H  
HETATM   85  H39 UNL     1       2.760  -1.480  -4.082  1.00  0.00           H  
HETATM   86  H40 UNL     1       2.957   2.873  -4.786  1.00  0.00           H  
CONECT    1    2    2   47   48
CONECT    2    3   49
CONECT    3    4    4   45
CONECT    4    5    6
CONECT    5   50   51   52
CONECT    6    7   44   53
CONECT    7    8   54   55
CONECT    8    9    9   42
CONECT    9   10
CONECT   10   11   11   36
CONECT   11   12   31
CONECT   12   13   28   28
CONECT   13   14   56
CONECT   14   15   26   26
CONECT   15   16   57   58
CONECT   16   17   23   23
CONECT   17   18   59
CONECT   18   19   21   21
CONECT   19   20   20   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24
CONECT   24   25   64   65
CONECT   25   66   67   68
CONECT   26   27   28
CONECT   27   69   70   71
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   72
CONECT   32   33   33   34
CONECT   34   35
CONECT   35   73   74   75
CONECT   36   37   42   76
CONECT   37   38   77   78
CONECT   38   39   79   80
CONECT   39   40   40   41
CONECT   41   81
CONECT   42   43   82
CONECT   43   83   84   85
CONECT   44   45   86
CONECT   45   46   46
END

HMDB0035528
     RDKit          3D
Capsicum annuum Fluorescent chlorophyll catabolite
 86 90  0  0  0  0  0  0  0  0999 V2000
    2.2099    5.7487   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    4.4979   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    3.6424   -1.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210    2.3842   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776    1.6456   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    1.7850   -2.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    0.8626   -3.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -0.3034   -2.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -0.5587   -1.3255 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -1.7218   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1665   -2.1920    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.5607    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -0.6233   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615   -0.5817    0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2371    0.3053   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446    1.4535    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.5870    1.6074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4731    2.7732    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779    3.3396    3.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3439    2.6523    3.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3826    3.4544    1.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    4.7971    2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965    2.6003    0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5604    2.9635   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    3.3148   -1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -1.5386    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -1.7683    2.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562   -2.1227    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707   -3.1322    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -3.8251    2.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -3.2483    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218   -3.2840    2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -2.4130    2.3952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -4.3557    3.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -4.4508    4.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -2.1222   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -3.4449   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074   -4.6019   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -5.6958   -0.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -5.4892   -1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -6.9371   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218   -1.3298   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -2.2103   -3.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8845    2.8843   -3.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    4.0287   -2.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.1723   -3.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    6.2541   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    6.3578    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    4.1123    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.1189    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    2.3437    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    0.9341   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.2859   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.4285   -4.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    1.4073   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5977   -0.0198   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729   -0.3301   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0397    0.6874   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2919    0.8410    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2186    4.3102    3.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    5.3048    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448    5.5033    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    4.7907    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.1023   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    3.8311    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0178    3.0823   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    2.7357   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391    4.4008   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -2.5810    2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.8742    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2402   -2.1086    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -4.2284    0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056   -5.5608    4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -3.9751    5.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -4.1839    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -1.5605    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -3.2621   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.8286   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -4.4413    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -5.0425    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656   -7.1118    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463   -0.9811   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -2.7622   -3.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8640   -2.7543   -3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -1.4803   -4.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    2.8728   -4.7858 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  2  0
  9 10  1  0
 10 11  2  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
 14 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 10 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 36 42  1  0
 42 43  1  0
  6 44  1  0
 44 45  1  0
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 45  3  1  0
 42  8  1  0
 31 11  1  0
 28 12  2  0
 23 16  2  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
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 37 77  1  0
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 43 84  1  0
 43 85  1  0
 44 86  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ca-FCC-2	HMDB
3-{5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-2-[(6Z)-2-[(3-ethyl-5-formyl-4-methyl-1H-pyrrol-2-yl)methyl]-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-ylidene]-4-methyl-3,4-dihydro-2H-pyrrol-3-yl}propanoate	Generator

Chemical Formula

C₃₅H₄₀N₄O₇

Average Molecular Weight

628.7147

Monoisotopic Molecular Weight

628.289699654

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C

InChI Identifier

InChI=1S/C35H40N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,14,17,21,23,30,36,38H,2,8,10-13H2,1,3-7H3,(H,39,44)(H,41,42)/b31-29-

InChI Key

ULSSSZOYSMVFIJ-YCNYHXFESA-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
Ketimine
Ketone
Lactam
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Imine
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

Membrane (HMDB: HMDB0035528)
Cell membrane (HMDB: HMDB0035528)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035528)

Source

Exogenous

Exogenous (HMDB: HMDB0035528)

Food

Food (HMDB: HMDB0035528)

Vegetable

Fruit vegetable

Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035528)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035528)

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	0.0089 g/L	ALOGPS
logP	3.45	ALOGPS
logP	1.76	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.5	ChemAxon
pKa (Strongest Basic)	7.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.78 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.49 m³·mol⁻¹	ChemAxon
Polarizability	68.72 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]+	240.93	30932474
DeepCCS	[M-H]-	239.105	30932474
DeepCCS	[M-2H]-	272.347	30932474
DeepCCS	[M+Na]+	246.66	30932474
AllCCS	[M+H]+	249.3	32859911
AllCCS	[M+H-H2O]+	248.0	32859911
AllCCS	[M+NH4]+	250.5	32859911
AllCCS	[M+Na]+	250.9	32859911
AllCCS	[M-H]-	251.1	32859911
AllCCS	[M+Na-2H]-	254.9	32859911
AllCCS	[M+HCOO]-	259.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsicum annuum Fluorescent chlorophyll catabolite	CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C	6305.2	Standard polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite	CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C	3830.1	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite	CCC1=C(CC2=C(C)C3=C(N2)\C(C(C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)C(C)C2CCC(O)=O)NC(C=O)=C1C	5305.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capsicum annuum Fluorescent chlorophyll catabolite,1TMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	5069.1	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O)C2C)NC1=O	5097.4	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4944.6	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O)C2C)NC1=O	5111.2	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	5004.4	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	4696.3	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	4991.3	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	4710.2	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4823.2	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4633.4	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)C2C)NC1=O	5045.9	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)C2C)NC1=O	4759.8	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #5	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4898.3	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #5	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4681.9	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #6	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4897.1	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TMS,isomer #6	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4691.9	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	4948.7	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)NC1=O	4774.5	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4803.3	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4704.4	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4798.4	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)C2C)N([Si](C)(C)C)C1=O	4720.6	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4897.0	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,3TMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C)C1=O	4772.6	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TBDMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)NC1=O	5249.9	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TBDMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C2C)NC1=O	5278.9	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TBDMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5181.4	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,1TBDMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)C2C)NC1=O	5257.0	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)NC1=O	5304.6	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #1	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)NC1=O	5039.9	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)NC1=O	5295.7	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #2	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)NC1=O	5055.2	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5207.9	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #3	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2C)N([Si](C)(C)C(C)(C)C)C1=O	4991.7	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C2C)NC1=O	5336.5	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #4	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C2C)NC1=O	5089.6	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #5	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5251.4	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #5	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5027.4	Standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #6	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5249.6	Semi standard non polar	33892256
Capsicum annuum Fluorescent chlorophyll catabolite,2TBDMS,isomer #6	C=CC1=C(C)C(CC2=N/C(=C3\C4=C(C(=O)C3C(=O)OC)C(C)=C(CC3=C(CC)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)C2C)N([Si](C)(C)C(C)(C)C)C1=O	5043.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (Non-derivatized) - 70eV, Positive	splash10-01w3-4550495000-c78649fb3191c1b85e49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite GC-MS ("Capsicum annuum Fluorescent chlorophyll catabolite,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - Capsicum annuum Fluorescent chlorophyll catabolite 10V, Positive-QTOF	splash10-01t9-0000098000-cc5add653dff80deb73f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 20V, Positive-QTOF	splash10-0hh0-0202093000-985fda345a42230e0fc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 40V, Positive-QTOF	splash10-0gb9-7722190000-7d18436a01693cfb8161	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 10V, Negative-QTOF	splash10-004i-1010029000-2e9aa60e06c2e5341189	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 20V, Negative-QTOF	splash10-056u-3204189000-beb9cb2fdf662f66440c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 40V, Negative-QTOF	splash10-052f-9100131000-0853cc46e02ee2bb561f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 10V, Positive-QTOF	splash10-004i-0000439000-4d03958bd71f9d0f313d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 20V, Positive-QTOF	splash10-02dl-0220597000-75ed193a2dbf3c47519c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 40V, Positive-QTOF	splash10-015a-0100392000-17cf32efcd43aec10928	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 10V, Negative-QTOF	splash10-004i-0000009000-a99e2139929897f3b4a9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 20V, Negative-QTOF	splash10-00c0-1101944000-799bf5b1e16369c47c32	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicum annuum Fluorescent chlorophyll catabolite 40V, Negative-QTOF	splash10-00tp-3170393000-a7feabd4998c0775e759	2021-09-23	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

FDB014220

KNApSAcK ID

Not Available

Chemspider ID

35013949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15330925

PDB ID

Not Available

ChEBI ID

168862

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 Capsicum annuum Fluorescent chlorophyll catabolite (HMDB0035528)

MOL for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

3D MOL for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

3D SDF for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

3D-SDF for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

PDB for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

3D PDB for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

SMILES for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

INCHI for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

Structure for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

3D Structure for HMDB0035528 (Capsicum annuum Fluorescent chlorophyll catabolite)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra