Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 17:40:19 UTC

Update Date

2021-09-26 22:47:35 UTC

HMDB ID

HMDB0242215

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(-)-Marinopyrrole A

Description

(-)-Marinopyrrole A, also known as maritoclax, belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group (-)-Marinopyrrole A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on (-)-Marinopyrrole A. This compound has been identified in human blood as reported by (PMID: 31557052 ). (-)-marinopyrrole a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (-)-Marinopyrrole A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161522592D          

 32 35  0  0  0  0            999 V2000
    0.3806   -0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -4.7273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -4.7273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.5682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.5682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -4.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -4.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -3.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0242215
     RDKit          3D
(-)-Marinopyrrole A
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.8317    0.3450   -2.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    0.0025   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.1428   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.3421    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -0.2590    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.3437    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.8415    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    0.7461    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    1.2475   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.4777   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.3913   -3.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.6147   -3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.6945   -4.7264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -0.8461   -2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -0.7234   -2.6258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.1245   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.8135   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6250    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.6390    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.7123    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6349    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.5075    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    0.5615    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.5443    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.7086    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -1.7441    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.9327    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.7865    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.6720    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.3215    0.8113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.0648   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    2.7986   -1.8628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.8424    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.6700    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.4165    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.3178    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    1.6913   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.8317   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.4114    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.4790    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -0.5547    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -2.5975    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -3.2537    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.0030    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8  3  1  0
 16 10  2  0
 31 17  1  0
 26 21  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
M  END

  Mrv1533004161522592D          

 32 35  0  0  0  0            999 V2000
    0.3806   -0.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -1.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -1.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3806   -2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -3.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -4.7273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -4.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -4.7273    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -3.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.5682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -2.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.5682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -4.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -4.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4534   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -5.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -4.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -4.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -3.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242215

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(NC(Cl)=C1Cl)C(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H

> <INCHI_KEY>
QYPJBTMRYKRTFG-UHFFFAOYSA-N

> <FORMULA>
C22H12Cl4N2O4

> <MOLECULAR_WEIGHT>
510.15

> <EXACT_MASS>
507.9551177

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43688286017053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4,5-dichloro-3-[2,3-dichloro-5-(2-hydroxybenzoyl)-1H-pyrrol-1-yl]-1H-pyrrole-2-carbonyl}phenol

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
7.312426250999999

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.383003469034583

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.780953734654847

> <JCHEM_PKA_STRONGEST_BASIC>
-7.218512654273877

> <JCHEM_POLAR_SURFACE_AREA>
95.32000000000001

> <JCHEM_REFRACTIVITY>
134.6584

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4,5-dichloro-3-[2,3-dichloro-5-(2-hydroxybenzoyl)pyrrol-1-yl]-1H-pyrrole-2-carbonyl}phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242215
     RDKit          3D
(-)-Marinopyrrole A
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.8317    0.3450   -2.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    0.0025   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.1428   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.3421    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -0.2590    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.3437    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.8415    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    0.7461    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    1.2475   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.4777   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.3913   -3.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.6147   -3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.6945   -4.7264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -0.8461   -2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -0.7234   -2.6258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.1245   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.8135   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6250    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.6390    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.7123    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6349    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.5075    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    0.5615    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.5443    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.7086    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -1.7441    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.9327    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.7865    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.6720    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.3215    0.8113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.0648   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    2.7986   -1.8628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.8424    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.6700    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.4165    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.3178    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    1.6913   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.8317   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.4114    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.4790    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -0.5547    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -2.5975    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -3.2537    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.0030    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8  3  1  0
 16 10  2  0
 31 17  1  0
 26 21  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0       0.710  -0.589   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.044  -1.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.378  -0.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.711  -1.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.711  -2.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.378  -3.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.044  -2.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.710  -3.669   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.623  -2.899   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.710  -5.209   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.956  -6.114   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.480  -7.578   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       2.386  -8.824   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -0.060  -7.578   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -0.965  -8.824   0.000  0.00  0.00          Cl+0
HETATM   16  C   UNK     0      -0.536  -6.114   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -2.000  -5.638   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -2.476  -4.173   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -1.571  -2.927   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -4.016  -4.173   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -4.921  -2.927   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -4.492  -5.638   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.246  -6.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.246  -8.083   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.912  -8.853   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.580  -8.853   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.580 -10.393   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.913 -11.163   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.247 -10.393   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.247  -8.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.913  -8.083   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.913  -6.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0242215
HETATM    1  O1  UNL     1      -3.832   0.345  -2.516  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.931   0.002  -1.661  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.301   0.143  -0.276  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.513  -0.342   0.737  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.836  -0.259   2.091  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.017   0.344   2.455  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.830   0.842   1.447  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.486   0.746   0.121  1.00  0.00           C  
HETATM    9  O2  UNL     1      -5.309   1.247  -0.862  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.675  -0.478  -2.192  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.578  -1.391  -3.208  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.299  -1.615  -3.505  1.00  0.00           C  
HETATM   13 CL1  UNL     1       0.369  -2.694  -4.726  1.00  0.00          CL  
HETATM   14  C10 UNL     1       0.481  -0.846  -2.686  1.00  0.00           C  
HETATM   15 CL2  UNL     1       2.234  -0.723  -2.626  1.00  0.00          CL  
HETATM   16  C11 UNL     1      -0.394  -0.124  -1.853  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.025   0.813  -0.864  1.00  0.00           N  
HETATM   18  C12 UNL     1       0.938   0.625   0.136  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.655  -0.639   0.413  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.979  -1.712   0.304  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.039  -0.635   0.784  1.00  0.00           C  
HETATM   22  C15 UNL     1       3.785   0.507   0.633  1.00  0.00           C  
HETATM   23  C16 UNL     1       5.125   0.562   0.933  1.00  0.00           C  
HETATM   24  C17 UNL     1       5.757  -0.544   1.396  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.059  -1.709   1.564  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.680  -1.744   1.252  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.039  -2.933   1.442  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.037   1.787   0.855  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.162   2.672   0.259  1.00  0.00           C  
HETATM   30 CL3  UNL     1      -0.086   4.322   0.811  1.00  0.00          CL  
HETATM   31  C22 UNL     1      -0.466   2.065  -0.809  1.00  0.00           C  
HETATM   32 CL4  UNL     1      -1.656   2.799  -1.863  1.00  0.00          CL  
HETATM   33  H1  UNL     1      -1.586  -0.842   0.518  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.156  -0.670   2.851  1.00  0.00           H  
HETATM   35  H3  UNL     1      -4.283   0.417   3.495  1.00  0.00           H  
HETATM   36  H4  UNL     1      -5.760   1.318   1.725  1.00  0.00           H  
HETATM   37  H5  UNL     1      -6.179   1.691  -0.600  1.00  0.00           H  
HETATM   38  H6  UNL     1      -2.406  -1.832  -3.663  1.00  0.00           H  
HETATM   39  H7  UNL     1       3.342   1.411   0.251  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.711   1.479   0.809  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.833  -0.555   1.652  1.00  0.00           H  
HETATM   42  H10 UNL     1       5.550  -2.597   1.933  1.00  0.00           H  
HETATM   43  H11 UNL     1       2.133  -3.254   1.328  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.646   2.003   1.714  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    8
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   37
CONECT   10   11   16   16
CONECT   11   12   38
CONECT   12   13   14   14
CONECT   14   15   16
CONECT   16   17
CONECT   17   18   31
CONECT   18   19   28   28
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   39
CONECT   23   24   24   40
CONECT   24   25   41
CONECT   25   26   26   42
CONECT   26   27
CONECT   27   43
CONECT   28   29   44
CONECT   29   30   31   31
CONECT   31   32
END

HMDB0242215
     RDKit          3D
(-)-Marinopyrrole A
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.8317    0.3450   -2.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    0.0025   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3006    0.1428   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5132   -0.3421    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -0.2590    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    0.3437    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    0.8415    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4863    0.7461    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092    1.2475   -0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -0.4777   -2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.3913   -3.2079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2993   -1.6147   -3.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -2.6945   -4.7264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4813   -0.8461   -2.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338   -0.7234   -2.6258 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944   -0.1245   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.8135   -0.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.6250    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551   -0.6390    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -1.7123    0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -0.6349    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    0.5075    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    0.5615    0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.5443    1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -1.7086    1.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -1.7441    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -2.9327    1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    1.7865    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    2.6720    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    4.3215    0.8113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660    2.0648   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    2.7986   -1.8628 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.8424    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.6700    2.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2835    0.4165    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7600    1.3178    1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1789    1.6913   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -1.8317   -3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    1.4114    0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.4790    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8330   -0.5547    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5501   -2.5975    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -3.2537    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    2.0030    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 18 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8  3  1  0
 16 10  2  0
 31 17  1  0
 26 21  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 11 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
 25 42  1  0
 27 43  1  0
 28 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Maritoclax	HMDB

Chemical Formula

C₂₂H₁₂Cl₄N₂O₄

Average Molecular Weight

510.15

Monoisotopic Molecular Weight

507.9551177

IUPAC Name

2-{4,5-dichloro-3-[2,3-dichloro-5-(2-hydroxybenzoyl)-1H-pyrrol-1-yl]-1H-pyrrole-2-carbonyl}phenol

Traditional Name

2-{4,5-dichloro-3-[2,3-dichloro-5-(2-hydroxybenzoyl)pyrrol-1-yl]-1H-pyrrole-2-carbonyl}phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(NC(Cl)=C1Cl)C(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C22H12Cl4N2O4/c23-12-9-13(19(31)10-5-1-3-7-14(10)29)28(22(12)26)18-16(24)21(25)27-17(18)20(32)11-6-2-4-8-15(11)30/h1-9,27,29-30H

InChI Key

QYPJBTMRYKRTFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Vinylogous acid
Vinylogous amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine compound (CHEBI:66678 )
phenols (CHEBI:66678 )
aromatic ketone (CHEBI:66678 )
pyrroles (CHEBI:66678 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.11	ALOGPS
logP	7.31	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.66 m³·mol⁻¹	ChemAxon
Polarizability	45.44 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.083	30932474
DeepCCS	[M-H]-	199.725	30932474
DeepCCS	[M-2H]-	233.201	30932474
DeepCCS	[M+Na]+	208.77	30932474
AllCCS	[M+H]+	199.9	32859911
AllCCS	[M+H-H2O]+	198.2	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	156.6	32859911
AllCCS	[M+Na-2H]-	155.1	32859911
AllCCS	[M+HCOO]-	153.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Marinopyrrole A	OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(NC(Cl)=C1Cl)C(=O)C1=CC=CC=C1O	5089.2	Standard polar	33892256
(-)-Marinopyrrole A	OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(NC(Cl)=C1Cl)C(=O)C1=CC=CC=C1O	3692.6	Standard non polar	33892256
(-)-Marinopyrrole A	OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(NC(Cl)=C1Cl)C(=O)C1=CC=CC=C1O	3870.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Marinopyrrole A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C)N([Si](C)(C)C)C(Cl)=C1Cl	3814.2	Semi standard non polar	33892256
(-)-Marinopyrrole A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C)N([Si](C)(C)C)C(Cl)=C1Cl	3130.4	Standard non polar	33892256
(-)-Marinopyrrole A,3TMS,isomer #1	C[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C)N([Si](C)(C)C)C(Cl)=C1Cl	4313.0	Standard polar	33892256
(-)-Marinopyrrole A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(Cl)=C1Cl	4465.9	Semi standard non polar	33892256
(-)-Marinopyrrole A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(Cl)=C1Cl	3835.0	Standard non polar	33892256
(-)-Marinopyrrole A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)C1=CC(Cl)=C(Cl)N1C1=C(C(=O)C2=CC=CC=C2O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(Cl)=C1Cl	4424.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 10V, Positive-QTOF	splash10-0a4i-0000090000-596befb70f6049c390cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 20V, Positive-QTOF	splash10-0a4i-0100690000-f9c05171e7436a52a6e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 40V, Positive-QTOF	splash10-0296-3000900000-e9e3b2ca1e954f5f42a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 10V, Negative-QTOF	splash10-0a4i-0000090000-c983cb9c43a60c95403d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 20V, Negative-QTOF	splash10-000i-0029020000-80c6603c50d640f8abd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Marinopyrrole A 40V, Negative-QTOF	splash10-0aor-1089400000-b6d2535819001f50b4d4	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00048770

Chemspider ID

27023262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24797083

PDB ID

Not Available

ChEBI ID

66678

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (-)-Marinopyrrole A (HMDB0242215)

MOL for HMDB0242215 ((-)-Marinopyrrole A)

3D MOL for HMDB0242215 ((-)-Marinopyrrole A)

3D SDF for HMDB0242215 ((-)-Marinopyrrole A)

3D-SDF for HMDB0242215 ((-)-Marinopyrrole A)

PDB for HMDB0242215 ((-)-Marinopyrrole A)

3D PDB for HMDB0242215 ((-)-Marinopyrrole A)

SMILES for HMDB0242215 ((-)-Marinopyrrole A)

INCHI for HMDB0242215 ((-)-Marinopyrrole A)

Structure for HMDB0242215 ((-)-Marinopyrrole A)

3D Structure for HMDB0242215 ((-)-Marinopyrrole A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra