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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:50 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040917

Secondary Accession Numbers

HMDB40917

Metabolite Identification

Common Name

Brassica napus non-fluorescent chlorophyll catabolite 3

Description

Brassica napus non-fluorescent chlorophyll catabolite 3 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. Brassica napus non-fluorescent chlorophyll catabolite 3 has been detected, but not quantified in, brassicas. This could make brassica napus non-fluorescent chlorophyll catabolite 3 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Brassica napus non-fluorescent chlorophyll catabolite 3.

Structure

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


  Mrv0541 02241220352D          

 46 50  0  0  0  0            999 V2000
    1.7065   -1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    3.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    3.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2563    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    1.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1250   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END

HMDB0040917
     RDKit          3D
Brassica napus non-fluorescent chlorophyll catabolite 3
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.9749   -0.1416    2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    0.9611    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.0116    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.1152   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.4789    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.8297   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220352D          

 46 50  0  0  0  0            999 V2000
    1.7065   -1.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1488   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905   -0.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    1.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198   -3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -2.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4296   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327   -3.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -4.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 45  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040917

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)

> <INCHI_KEY>
YPLJVRLRZHFNIJ-UHFFFAOYSA-N

> <FORMULA>
C34H38N4O8

> <MOLECULAR_WEIGHT>
630.6875

> <EXACT_MASS>
630.268964212

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
68.03291795323616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.3475607736666664

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.318811130972428

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.660302050447587

> <JCHEM_PKA_STRONGEST_BASIC>
1.69245761007523

> <JCHEM_POLAR_SURFACE_AREA>
205.43999999999994

> <JCHEM_REFRACTIVITY>
173.09490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040917
     RDKit          3D
Brassica napus non-fluorescent chlorophyll catabolite 3
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.9749   -0.1416    2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    0.9611    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.0116    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.1152   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.4789    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.8297   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    2.0731   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    1.2763   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.3149   -2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.2785   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.3521   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0877   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -0.1079   -1.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.5820   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    0.3239   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.8344    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    1.9417    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    2.1481    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    3.2474    2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    3.4582    3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.1882    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    1.0202    3.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    0.3786    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068   -0.7354    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818   -0.3587    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4082   -1.4765    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.9134   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.8976   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.2720   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.3550   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.5464   -1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -2.7466   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -3.5422   -2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.9154   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -4.8522   -2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    0.3226   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.0276    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.1919    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.0911    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.3564    3.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.9161    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.2885   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    2.1744    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.4101   -2.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -0.1007   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -1.3270   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -0.1031    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.0986    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    1.9201    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    3.3564    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170    3.8895    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    4.1634   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    2.4076   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    3.1849   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    2.0091   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.0630   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.3255   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.8937   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -0.1485   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.2081   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.5005    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    3.9297    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    1.7940    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    1.0871    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.0279    3.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -0.9914    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.6523    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1370    0.4251    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034   -0.0601   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864   -1.8806   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -3.8915   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -3.0601    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -2.6397   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.9567   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -5.6151   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.8778    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0080    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.2703    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -2.1034    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -2.9280    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    2.3436    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    1.8492    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    3.2088    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -0.1028   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 14 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 10 36  2  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  2  0
 32 11  1  0
 29 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
  9 56  1  0
 11 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 17 61  1  0
 19 62  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 28 73  1  0
 32 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 38 78  1  0
 38 79  1  0
 41 80  1  0
 43 81  1  0
 43 82  1  0
 43 83  1  0
 44 84  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.185  -3.519   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.733   5.709   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.708   4.516   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.291   4.583   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.464   5.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.082   7.350   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.258   8.661   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.752   3.375   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.536   2.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.078   3.042   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.765   2.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.670   3.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.199   2.751   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.794   1.265   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.200   0.804   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.233  -0.739   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.478  -2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.144  -2.202   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.969  -0.899   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.558  -1.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.782  -0.554   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.689   1.087   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.383   1.911   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.870   3.292   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.847   4.485   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.136  -0.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.624  -0.044   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.815  -1.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.846  -2.803   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.470  -3.292   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.280  -4.810   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.717  -5.647   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.749  -3.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.535  -2.898   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.044  -3.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.796  -4.869   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.608  -6.087   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.025  -7.587   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.143  -8.661   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.384   1.525   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.006   2.017   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.385   3.472   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.119   4.660   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.752   4.756   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.658  -8.084   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.838  -5.879   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2    3                                                            
CONECT    3    2    4   10                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    3    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   14   26   28                                                  
CONECT   28   16   27   29                                                  
CONECT   29    1   28   30                                                  
CONECT   30   17   29   31                                                  
CONECT   31   30   32   46                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   20   33   35                                                  
CONECT   35   18   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   22   40   42                                                  
CONECT   42   24   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   38                                                            
CONECT   46   31                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0040917
HETATM    1  C1  UNL     1       6.975  -0.142   2.059  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.624   0.961   1.507  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.173   1.012   0.119  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.801   2.115  -0.494  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.796   3.479   0.160  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.422   1.830  -1.867  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.006   2.073  -2.220  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.963   1.276  -1.570  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.283   0.315  -2.220  1.00  0.00           N  
HETATM   10  C9  UNL     1       1.345  -0.278  -1.453  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.479  -1.352  -1.938  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.976  -1.088  -1.696  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.849  -0.108  -1.706  1.00  0.00           N  
HETATM   14  C12 UNL     1      -3.104  -0.582  -1.357  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.258   0.324  -1.245  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.551   0.834   0.100  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.900   1.942   0.614  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.294   2.148   1.889  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.774   3.247   2.693  1.00  0.00           C  
HETATM   20  O1  UNL     1      -4.117   3.458   3.869  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.204   1.188   2.231  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.908   1.020   3.521  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.350   0.379   1.098  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.307  -0.735   1.055  1.00  0.00           C  
HETATM   25  C21 UNL     1      -7.582  -0.359   0.317  1.00  0.00           C  
HETATM   26  O2  UNL     1      -8.408  -1.477   0.334  1.00  0.00           O  
HETATM   27  C22 UNL     1      -2.928  -1.913  -1.139  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.993  -2.898  -0.781  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.583  -2.272  -1.343  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.609  -3.355  -1.322  1.00  0.00           C  
HETATM   31  O3  UNL     1      -0.875  -4.546  -1.124  1.00  0.00           O  
HETATM   32  C26 UNL     1       0.752  -2.747  -1.585  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.272  -3.542  -2.768  1.00  0.00           C  
HETATM   34  O4  UNL     1       1.362  -2.915  -3.855  1.00  0.00           O  
HETATM   35  O5  UNL     1       1.633  -4.852  -2.710  1.00  0.00           O  
HETATM   36  C28 UNL     1       1.397   0.323  -0.206  1.00  0.00           C  
HETATM   37  C29 UNL     1       0.578   0.028   0.962  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.984  -1.192   1.758  1.00  0.00           C  
HETATM   39  C31 UNL     1       2.377  -1.091   2.256  1.00  0.00           C  
HETATM   40  O6  UNL     1       2.766  -0.356   3.192  1.00  0.00           O  
HETATM   41  O7  UNL     1       3.310  -1.916   1.584  1.00  0.00           O  
HETATM   42  C32 UNL     1       2.416   1.288  -0.316  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.775   2.174   0.814  1.00  0.00           C  
HETATM   44  N4  UNL     1       5.698   0.410  -2.048  1.00  0.00           N  
HETATM   45  C34 UNL     1       6.129  -0.101  -0.798  1.00  0.00           C  
HETATM   46  O8  UNL     1       6.411  -1.327  -0.585  1.00  0.00           O  
HETATM   47  H1  UNL     1       7.306  -0.103   3.098  1.00  0.00           H  
HETATM   48  H2  UNL     1       6.933  -1.099   1.608  1.00  0.00           H  
HETATM   49  H3  UNL     1       6.649   1.920   2.062  1.00  0.00           H  
HETATM   50  H4  UNL     1       5.494   3.356   1.218  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.817   3.890   0.037  1.00  0.00           H  
HETATM   52  H6  UNL     1       5.078   4.163  -0.334  1.00  0.00           H  
HETATM   53  H7  UNL     1       6.116   2.408  -2.569  1.00  0.00           H  
HETATM   54  H8  UNL     1       3.784   3.185  -2.051  1.00  0.00           H  
HETATM   55  H9  UNL     1       3.944   2.009  -3.342  1.00  0.00           H  
HETATM   56  H10 UNL     1       2.481   0.063  -3.237  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.520  -1.325  -3.096  1.00  0.00           H  
HETATM   58  H12 UNL     1      -1.682   0.894  -1.932  1.00  0.00           H  
HETATM   59  H13 UNL     1      -5.186  -0.148  -1.714  1.00  0.00           H  
HETATM   60  H14 UNL     1      -4.099   1.208  -1.938  1.00  0.00           H  
HETATM   61  H15 UNL     1      -3.219   2.500   0.063  1.00  0.00           H  
HETATM   62  H16 UNL     1      -3.052   3.930   2.269  1.00  0.00           H  
HETATM   63  H17 UNL     1      -5.673   1.794   4.246  1.00  0.00           H  
HETATM   64  H18 UNL     1      -7.005   1.087   3.275  1.00  0.00           H  
HETATM   65  H19 UNL     1      -5.680   0.028   3.992  1.00  0.00           H  
HETATM   66  H20 UNL     1      -6.593  -0.991   2.113  1.00  0.00           H  
HETATM   67  H21 UNL     1      -5.952  -1.652   0.620  1.00  0.00           H  
HETATM   68  H22 UNL     1      -8.137   0.425   0.909  1.00  0.00           H  
HETATM   69  H23 UNL     1      -7.403  -0.060  -0.711  1.00  0.00           H  
HETATM   70  H24 UNL     1      -8.386  -1.881  -0.566  1.00  0.00           H  
HETATM   71  H25 UNL     1      -3.696  -3.892  -1.231  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.053  -3.060   0.301  1.00  0.00           H  
HETATM   73  H27 UNL     1      -4.946  -2.640  -1.276  1.00  0.00           H  
HETATM   74  H28 UNL     1       1.475  -2.957  -0.802  1.00  0.00           H  
HETATM   75  H29 UNL     1       1.272  -5.615  -3.263  1.00  0.00           H  
HETATM   76  H30 UNL     1       0.661   0.878   1.701  1.00  0.00           H  
HETATM   77  H31 UNL     1      -0.518   0.008   0.738  1.00  0.00           H  
HETATM   78  H32 UNL     1       0.331  -1.270   2.688  1.00  0.00           H  
HETATM   79  H33 UNL     1       0.806  -2.103   1.213  1.00  0.00           H  
HETATM   80  H34 UNL     1       3.269  -2.928   1.782  1.00  0.00           H  
HETATM   81  H35 UNL     1       1.917   2.344   1.514  1.00  0.00           H  
HETATM   82  H36 UNL     1       3.679   1.849   1.367  1.00  0.00           H  
HETATM   83  H37 UNL     1       3.004   3.209   0.418  1.00  0.00           H  
HETATM   84  H38 UNL     1       5.589  -0.103  -2.951  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   42   42
CONECT    9   10   56
CONECT   10   11   36   36
CONECT   11   12   32   57
CONECT   12   13   29   29
CONECT   13   14   58
CONECT   14   15   27   27
CONECT   15   16   59   60
CONECT   16   17   23   23
CONECT   17   18   61
CONECT   18   19   21   21
CONECT   19   20   20   62
CONECT   21   22   23
CONECT   22   63   64   65
CONECT   23   24
CONECT   24   25   66   67
CONECT   25   26   68   69
CONECT   26   70
CONECT   27   28   29
CONECT   28   71   72   73
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   74
CONECT   33   34   34   35
CONECT   35   75
CONECT   36   37   42
CONECT   37   38   76   77
CONECT   38   39   78   79
CONECT   39   40   40   41
CONECT   41   80
CONECT   42   43
CONECT   43   81   82   83
CONECT   44   45   84
CONECT   45   46   46
END

HMDB0040917
     RDKit          3D
Brassica napus non-fluorescent chlorophyll catabolite 3
 84 88  0  0  0  0  0  0  0  0999 V2000
    6.9749   -0.1416    2.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6238    0.9611    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1730    1.0116    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    2.1152   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.4789    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    1.8297   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    2.0731   -2.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    1.2763   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.3149   -2.2201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -0.2785   -1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793   -1.3521   -1.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0877   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -0.1079   -1.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -0.5820   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    0.3239   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505    0.8344    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    1.9417    0.6136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2939    2.1481    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739    3.2474    2.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    3.4582    3.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.1882    2.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9077    1.0202    3.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3505    0.3786    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3068   -0.7354    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818   -0.3587    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4082   -1.4765    0.3335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283   -1.9134   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.8976   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5826   -2.2720   -1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.3550   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8748   -4.5464   -1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -2.7466   -1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -3.5422   -2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3623   -2.9154   -3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329   -4.8522   -2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967    0.3226   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.0276    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   -1.1919    1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.0911    2.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -0.3564    3.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.9161    1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.2885   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    2.1744    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.4101   -2.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286   -0.1007   -0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -1.3270   -0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -0.1031    3.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -1.0986    1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    1.9201    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945    3.3564    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170    3.8895    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    4.1634   -0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    2.4076   -2.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    3.1849   -2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    2.0091   -3.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.0630   -3.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197   -1.3255   -3.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    0.8937   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -0.1485   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995    1.2081   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2188    2.5005    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    3.9297    2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728    1.7940    4.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0048    1.0871    3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6799    0.0279    3.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5932   -0.9914    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.6523    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1370    0.4251    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4034   -0.0601   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864   -1.8806   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959   -3.8915   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533   -3.0601    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458   -2.6397   -1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -2.9567   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -5.6151   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.8778    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    0.0080    0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.2703    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -2.1034    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -2.9280    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170    2.3436    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    1.8492    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    3.2088    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -0.1028   -2.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 21 23  1  0
 23 24  1  0
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  6 44  1  0
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 29 12  2  0
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  1 48  1  0
  2 49  1  0
  5 50  1  0
  5 51  1  0
  5 52  1  0
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 44 84  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₃₄H₃₈N₄O₈

Average Molecular Weight

630.6875

Monoisotopic Molecular Weight

630.268964212

IUPAC Name

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

Traditional Name

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

CAS Registry Number

173740-48-2

SMILES

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

InChI Identifier

InChI=1S/C34H38N4O8/c1-6-18-14(2)22(38-33(18)44)11-21-16(4)20(7-8-26(41)42)30(36-21)28-29(34(45)46)32(43)27-17(5)23(37-31(27)28)12-24-19(9-10-39)15(3)25(13-40)35-24/h6,13,22,28-29,35-37,39H,1,7-12H2,2-5H3,(H,38,44)(H,41,42)(H,45,46)

InChI Key

YPLJVRLRZHFNIJ-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
Pyrrole
Pyrroline
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
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: HMDB0040917)
Cytoplasm (HMDB: HMDB0040917)

Cytoplasm (HMDB: HMDB0040917)
Extracellular (HMDB: HMDB0040917)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040917)

Source

Exogenous

Food

Food (HMDB: HMDB0040917)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0040917)

Not Available

Nutrient (HMDB: HMDB0040917)

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	0.099 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	2.34	ALOGPS
logP	2.35	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	205.44 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	68.03 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]+	244.664	31661259
DarkChem	[M-H]-	234.218	31661259
DeepCCS	[M+H]+	235.603	30932474
DeepCCS	[M-H]-	233.711	30932474
DeepCCS	[M-2H]-	266.952	30932474
DeepCCS	[M+Na]+	241.343	30932474
AllCCS	[M+H]+	250.1	32859911
AllCCS	[M+H-H2O]+	248.8	32859911
AllCCS	[M+NH4]+	251.3	32859911
AllCCS	[M+Na]+	251.6	32859911
AllCCS	[M-H]-	250.1	32859911
AllCCS	[M+Na-2H]-	253.6	32859911
AllCCS	[M+HCOO]-	257.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brassica napus non-fluorescent chlorophyll catabolite 3	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C	6106.3	Standard polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C	3890.5	Standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3	CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCO)C(C)=C(N1)C=O)=C2C	5731.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #1	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5238.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #2	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5216.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #3	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5315.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #4	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	5096.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #5	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5269.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #6	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5313.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TMS,isomer #7	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5301.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #1	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5156.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #10	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5143.9	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #11	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4924.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #12	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5198.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #13	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5242.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #14	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5241.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #15	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	5024.5	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #16	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	5050.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #17	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O	5063.5	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #18	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	5068.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #19	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)N2[Si](C)(C)C)NC1=O	5224.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #2	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5084.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #20	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)N2[Si](C)(C)C)NC1=O	5222.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #21	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)[NH]2)NC1=O	5262.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #3	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5125.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #4	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5179.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #5	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5174.5	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #6	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4945.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #7	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5137.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #8	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5108.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TMS,isomer #9	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5164.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #1	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5011.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #10	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)N2[Si](C)(C)C)NC1=O	5091.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #11	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)N2[Si](C)(C)C)NC1=O	5087.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #12	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4913.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #13	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)[NH]2)NC1=O	5119.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #14	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O	4927.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #15	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4932.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #16	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5037.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #17	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5083.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #18	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5088.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #19	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4878.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #2	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	5050.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #20	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)N2[Si](C)(C)C)NC1=O	5089.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #21	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)N2[Si](C)(C)C)NC1=O	5073.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #22	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4908.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #23	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)[NH]2)NC1=O	5110.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #24	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O	4924.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #25	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4908.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #26	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)N2[Si](C)(C)C)NC1=O	5157.9	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #27	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)N2[Si](C)(C)C)NC1=O	5154.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #28	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	4996.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #29	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)[NH]2)NC1=O	5177.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #3	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5089.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #30	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O	5003.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #31	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	5009.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #32	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	5057.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #33	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)N2[Si](C)(C)C)N([Si](C)(C)C)C1=O	5058.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #34	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)[NH]2)N([Si](C)(C)C)C1=O	5067.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #35	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)N4[Si](C)(C)C)N2[Si](C)(C)C)NC1=O	5200.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #4	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5103.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #5	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4895.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #6	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C)NC1=O	4985.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #7	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C)[NH]2)NC1=O	5037.5	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #8	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C)[NH]4)[NH]2)NC1=O	5034.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,3TMS,isomer #9	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C)C1=O	4825.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #1	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5464.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #2	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5437.9	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #3	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5497.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #4	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5368.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #5	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C(C)(C)C)NC1=O	5451.9	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #6	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)[NH]2)NC1=O	5491.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,1TBDMS,isomer #7	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)[NH]2)NC1=O	5482.1	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #1	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5538.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #10	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)[NH]2)NC1=O	5514.9	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #11	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5363.0	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #12	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C(C)(C)C)NC1=O	5553.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #13	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)[NH]2)NC1=O	5589.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #14	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)[NH]2)NC1=O	5599.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #15	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5445.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #16	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5461.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #17	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5475.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #18	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5492.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #19	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)N2[Si](C)(C)C(C)(C)C)NC1=O	5578.7	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #2	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5458.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #20	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)N2[Si](C)(C)C(C)(C)C)NC1=O	5588.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #21	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)[NH]2)NC1=O	5613.3	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #3	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C(C)(C)C)NC1=O	5495.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #4	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)[NH]2)NC1=O	5529.6	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #5	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)N3[Si](C)(C)C(C)(C)C)[NH]4)[NH]2)NC1=O	5541.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #6	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C3C4=C(C(=O)C3C(=O)O)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)N([Si](C)(C)C(C)(C)C)C1=O	5381.8	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #7	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO[Si](C)(C)C(C)(C)C)C(C)=C(C=O)[NH]3)[NH]4)[NH]2)NC1=O	5519.4	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #8	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)[NH]4)N2[Si](C)(C)C(C)(C)C)NC1=O	5487.2	Semi standard non polar	33892256
Brassica napus non-fluorescent chlorophyll catabolite 3,2TBDMS,isomer #9	C=CC1=C(C)C(CC2=C(C)C(CCC(=O)O)=C(C3C4=C(C(=O)C3C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(CC3=C(CCO)C(C)=C(C=O)[NH]3)N4[Si](C)(C)C(C)(C)C)[NH]2)NC1=O	5529.7	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 - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4520097000-b1f1302dadf37fb3bbd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-17	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 - Brassica napus non-fluorescent chlorophyll catabolite 3 10V, Negative-QTOF	splash10-01ti-0000098000-659935e064f294daef4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 20V, Negative-QTOF	splash10-0cei-0000092000-3f5ebe66baef0873e8fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 40V, Negative-QTOF	splash10-052f-5000091000-1b8aa8253397be85fb50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 10V, Negative-QTOF	splash10-0fbj-0020986000-6c5ec9ba542f14758018	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 20V, Negative-QTOF	splash10-004u-2000295000-27a8fa862573e57b02e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 40V, Negative-QTOF	splash10-0006-1390340000-92a0d7b4cf777edda534	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 10V, Positive-QTOF	splash10-03dj-0000098000-03eeff83d2cfff0641b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 20V, Positive-QTOF	splash10-02tj-0100092000-b66aa5ad7798fe0168eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 40V, Positive-QTOF	splash10-0v00-0000190000-38b182ec2a422a6de05b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 10V, Positive-QTOF	splash10-01q9-0000139000-5654a61a556281ac6807	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 20V, Positive-QTOF	splash10-01tc-0490447000-0af084c7f774b820d198	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brassica napus non-fluorescent chlorophyll catabolite 3 40V, Positive-QTOF	splash10-007c-1031192000-af51c2d03fd07ed14162	2021-09-23	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

FDB020756

KNApSAcK ID

Not Available

Chemspider ID

35015048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100917761

PDB ID

Not Available

ChEBI ID

168121

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887711

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 Brassica napus non-fluorescent chlorophyll catabolite 3 (HMDB0040917)

MOL for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

3D MOL for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

3D SDF for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

3D-SDF for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

PDB for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

3D PDB for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

SMILES for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

INCHI for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

Structure for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

3D Structure for HMDB0040917 (Brassica napus non-fluorescent chlorophyll catabolite 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra