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

2021-09-11 22:46:00 UTC

Update Date

2021-09-26 23:17:38 UTC

HMDB ID

HMDB0259831

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Violacein

Description

3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]-2H-indol-2-one belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review very few articles have been published on 3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]-2H-indol-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Violacein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Violacein 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


  Mrv1652305152108472D          

 26 30  0  0  0  0            999 V2000
    6.4850    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -0.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
M  END

HMDB0259831
     RDKit          3D
Violacein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.1918   -3.4512   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -2.2966   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8866   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -0.6214    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    0.2273    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5711    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0768    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.2060    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1229    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.0821    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.0559    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.0903   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -0.4192    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.4414   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.6508   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.1721   -1.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3690   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.4880   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.5191    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.5620    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -1.5569    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.6771    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.2767   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.5691    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.9908    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.1524    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503   -0.1239    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255    2.2156    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    3.1277    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    1.6140    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.8014   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    2.0896   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    3.0737   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    2.3542   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    0.6490    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -1.4938    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.5181    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -2.1234    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -3.1299    2.4920 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 10  2  1  0
 25 11  2  0
  9  4  1  0
 23 14  1  0
 23 17  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 26 39  1  0
M  END


  Mrv1652305152108472D          

 26 30  0  0  0  0            999 V2000
    6.4850    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    4.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5014    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    0.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0165    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    2.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0561   -0.8096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615    3.8419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259831

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=C(N1)C1=CNC2=C1C=C(O)C=C2)C1=C2C=CC=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,23-25H

> <INCHI_KEY>
SHLJIZCPRXXHHZ-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O3

> <MOLECULAR_WEIGHT>
343.342

> <EXACT_MASS>
343.095691291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.98714720699519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]-2H-indol-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.670175085666666

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.196757382066096

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.668738346625931

> <JCHEM_PKA_STRONGEST_BASIC>
0.05497970975744537

> <JCHEM_POLAR_SURFACE_AREA>
101.47

> <JCHEM_REFRACTIVITY>
99.45630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259831
     RDKit          3D
Violacein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.1918   -3.4512   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -2.2966   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8866   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -0.6214    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    0.2273    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5711    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0768    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.2060    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1229    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.0821    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.0559    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.0903   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -0.4192    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.4414   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.6508   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.1721   -1.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3690   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.4880   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.5191    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.5620    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -1.5569    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.6771    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.2767   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.5691    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.9908    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.1524    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503   -0.1239    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255    2.2156    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    3.1277    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    1.6140    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.8014   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    2.0896   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    3.0737   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    2.3542   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    0.6490    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -1.4938    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.5181    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -2.1234    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -3.1299    2.4920 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 10  2  1  0
 25 11  2  0
  9  4  1  0
 23 14  1  0
 23 17  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 26 39  1  0
M  END

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      12.105   6.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.105   7.942   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.772   5.632   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.772   8.712   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.815  -3.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.347  -3.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.537  -0.902   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.403   3.215   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.438   0.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.910  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.438   6.402   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.068  -0.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.497   4.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.973   0.505   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.973  -1.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.438   7.942   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.497   1.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.973   5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.033   3.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.068   7.172   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.438  -1.511   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.973   8.417   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       6.033   2.445   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       3.379  -2.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.787   4.890   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.528   7.172   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   11                                                       
CONECT    4    2   16                                                       
CONECT    5    6   10                                                       
CONECT    6    5   15                                                       
CONECT    7   10   12                                                       
CONECT    8   13   17                                                       
CONECT    9   14   21                                                       
CONECT   10    5    7   24                                                  
CONECT   11    3   16   18                                                  
CONECT   12    7   14   15                                                  
CONECT   13    8   18   19                                                  
CONECT   14    9   12   17                                                  
CONECT   15    6   12   21                                                  
CONECT   16    4   11   22                                                  
CONECT   17    8   14   23                                                  
CONECT   18   11   13   20                                                  
CONECT   19   13   23   25                                                  
CONECT   20   18   22   26                                                  
CONECT   21    9   15                                                       
CONECT   22   16   20                                                       
CONECT   23   17   19                                                       
CONECT   24   10                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0259831
HETATM    1  O1  UNL     1      -3.192  -3.451  -0.353  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.626  -2.297  -0.154  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.992  -1.887  -0.179  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.044  -0.621   0.074  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.138   0.227   0.159  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.946   1.571   0.447  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.678   2.077   0.649  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.609   1.206   0.558  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.758  -0.123   0.276  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.873  -1.082   0.152  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.418  -1.056   0.272  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.554  -0.090  -0.197  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.771  -0.419   0.113  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.875   0.441  -0.274  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.765   1.651  -0.973  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.973   2.172  -1.157  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.893   1.369  -0.614  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.257   1.488  -0.555  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.020   0.519   0.067  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.372  -0.562   0.622  1.00  0.00           C  
HETATM   21  O2  UNL     1       6.101  -1.557   1.257  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.999  -0.677   0.560  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.223   0.277  -0.055  1.00  0.00           C  
HETATM   24  N3  UNL     1       0.683  -1.569   0.760  1.00  0.00           N  
HETATM   25  C20 UNL     1      -0.616  -1.991   0.879  1.00  0.00           C  
HETATM   26  O3  UNL     1      -1.055  -3.152   1.500  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.150  -0.124   0.008  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.826   2.216   0.508  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.574   3.128   0.871  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.628   1.614   0.718  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.882   0.801  -0.735  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.826   2.090  -1.310  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.157   3.074  -1.653  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.720   2.354  -1.005  1.00  0.00           H  
HETATM   35  H9  UNL     1       7.088   0.649   0.093  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.107  -1.494   1.314  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.534  -1.518   0.996  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.452  -2.123   1.147  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.258  -3.130   2.492  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4
CONECT    4    5    9
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   10
CONECT   10   11
CONECT   11   12   25   25
CONECT   12   13   13   31
CONECT   13   14   24
CONECT   14   15   15   23
CONECT   15   16   32
CONECT   16   17   33
CONECT   17   18   18   23
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21   22
CONECT   21   36
CONECT   22   23   23   37
CONECT   24   25   38
CONECT   25   26
CONECT   26   39
END

HMDB0259831
     RDKit          3D
Violacein
 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.1918   -3.4512   -0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6258   -2.2966   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9923   -1.8866   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440   -0.6214    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376    0.2273    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462    1.5711    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6784    2.0768    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.2060    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.1229    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732   -1.0821    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4184   -1.0559    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -0.0903   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711   -0.4192    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.4414   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    1.6508   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730    2.1721   -1.1572 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.3690   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    1.4880   -0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0198    0.5191    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715   -0.5620    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -1.5569    1.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987   -0.6771    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    0.2767   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.5691    0.7599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -1.9908    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -3.1524    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1503   -0.1239    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8255    2.2156    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5740    3.1277    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281    1.6140    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    0.8014   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8265    2.0896   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    3.0737   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    2.3542   -1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880    0.6490    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075   -1.4938    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -1.5181    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -2.1234    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -3.1299    2.4920 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
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 10  2  1  0
 25 11  2  0
  9  4  1  0
 23 14  1  0
 23 17  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 26 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1,2-Dihydro-5-(5-hydroxy-1H-indole-3-yl)-2-oxo-3H-pyrrol-3-ylidene)-1,3-dihydro-2H-indole-2-one	MeSH
(3E)-3-(1,2-Dihydro-5-(5-hydroxy-1H-indol-3-yl)-2-oxo-3H-pyrrol-3-ylidene)-1,3-dihydro-2H-indol-2-one	MeSH

Chemical Formula

C₂₀H₁₃N₃O₃

Average Molecular Weight

343.342

Monoisotopic Molecular Weight

343.095691291

IUPAC Name

3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]-2H-indol-2-one

Traditional Name

3-[2-hydroxy-5-(5-hydroxy-1H-indol-3-yl)-1H-pyrrol-3-yl]indol-2-one

CAS Registry Number

Not Available

SMILES

OC1=C(C=C(N1)C1=CNC2=C1C=C(O)C=C2)C1=C2C=CC=CC2=NC1=O

InChI Identifier

InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,23-25H

InChI Key

SHLJIZCPRXXHHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Hydroxyindoles

Direct Parent

Hydroxyindoles

Alternative Parents

Substituents

Hydroxyindole
Indole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
N-acylimine
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.81	ALOGPS
logP	2.67	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	0.055	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	101.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.46 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
AllCCS	[M+H]+	182.356	32859911
AllCCS	[M+H-H2O]+	178.972	32859911
AllCCS	[M+Na]+	186.393	32859911
AllCCS	[M+NH4]+	185.492	32859911
AllCCS	[M-H]-	184.385	32859911
AllCCS	[M+Na-2H]-	183.513	32859911
AllCCS	[M+HCOO]-	182.709	32859911
DeepCCS	[M+H]+	183.096	30932474
DeepCCS	[M-H]-	180.736	30932474
DeepCCS	[M-2H]-	215.029	30932474
DeepCCS	[M+Na]+	190.464	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Violacein	OC1=C(C=C(N1)C1=CNC2=C1C=C(O)C=C2)C1=C2C=CC=CC2=NC1=O	5203.5	Standard polar	33892256
Violacein	OC1=C(C=C(N1)C1=CNC2=C1C=C(O)C=C2)C1=C2C=CC=CC2=NC1=O	3746.3	Standard non polar	33892256
Violacein	OC1=C(C=C(N1)C1=CNC2=C1C=C(O)C=C2)C1=C2C=CC=CC2=NC1=O	4253.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Violacein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)[NH]1)=CN2[Si](C)(C)C	3668.6	Semi standard non polar	33892256
Violacein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)[NH]1)=CN2[Si](C)(C)C	3807.7	Standard non polar	33892256
Violacein,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)[NH]1)=CN2[Si](C)(C)C	4285.6	Standard polar	33892256
Violacein,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C)N3[Si](C)(C)C)C2=C1	3693.0	Semi standard non polar	33892256
Violacein,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C)N3[Si](C)(C)C)C2=C1	3803.0	Standard non polar	33892256
Violacein,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C)N3[Si](C)(C)C)C2=C1	4258.5	Standard polar	33892256
Violacein,3TMS,isomer #3	C[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C	3638.2	Semi standard non polar	33892256
Violacein,3TMS,isomer #3	C[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C	3881.2	Standard non polar	33892256
Violacein,3TMS,isomer #3	C[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C	4310.6	Standard polar	33892256
Violacein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C)=CN2[Si](C)(C)C	3671.4	Semi standard non polar	33892256
Violacein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C)=CN2[Si](C)(C)C	3826.2	Standard non polar	33892256
Violacein,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C)=CN2[Si](C)(C)C	4294.1	Standard polar	33892256
Violacein,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)N1[Si](C)(C)C)=CN2[Si](C)(C)C	3683.9	Semi standard non polar	33892256
Violacein,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)N1[Si](C)(C)C)=CN2[Si](C)(C)C	3876.3	Standard non polar	33892256
Violacein,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C)N1[Si](C)(C)C)=CN2[Si](C)(C)C	4117.4	Standard polar	33892256
Violacein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)[NH]1)=CN2[Si](C)(C)C(C)(C)C	4217.1	Semi standard non polar	33892256
Violacein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)[NH]1)=CN2[Si](C)(C)C(C)(C)C	4425.5	Standard non polar	33892256
Violacein,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)[NH]1)=CN2[Si](C)(C)C(C)(C)C	4424.6	Standard polar	33892256
Violacein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C2=C1	4241.3	Semi standard non polar	33892256
Violacein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C2=C1	4434.6	Standard non polar	33892256
Violacein,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2[NH]C=C(C3=CC(C4=C5C=CC=CC5=NC4=O)=C(O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C)C2=C1	4420.4	Standard polar	33892256
Violacein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C(C)(C)C	4188.9	Semi standard non polar	33892256
Violacein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C(C)(C)C	4492.6	Standard non polar	33892256
Violacein,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=C3C=CC=CC3=NC2=O)C=C(C2=CN([Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C23)N1[Si](C)(C)C(C)(C)C	4444.6	Standard polar	33892256
Violacein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4202.7	Semi standard non polar	33892256
Violacein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4438.7	Standard non polar	33892256
Violacein,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4431.3	Standard polar	33892256
Violacein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4371.5	Semi standard non polar	33892256
Violacein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4670.9	Standard non polar	33892256
Violacein,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(C1=CC(C3=C4C=CC=CC4=NC3=O)=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)=CN2[Si](C)(C)C(C)(C)C	4351.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-0209000000-889cafac2f91db93ed8e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Violacein GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

Chemspider ID

78435916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11053

PDB ID

Not Available

ChEBI ID

Not Available

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 Violacein (HMDB0259831)

MOL for HMDB0259831 (Violacein)

3D MOL for HMDB0259831 (Violacein)

3D SDF for HMDB0259831 (Violacein)

3D-SDF for HMDB0259831 (Violacein)

PDB for HMDB0259831 (Violacein)

3D PDB for HMDB0259831 (Violacein)

SMILES for HMDB0259831 (Violacein)

INCHI for HMDB0259831 (Violacein)

Structure for HMDB0259831 (Violacein)

3D Structure for HMDB0259831 (Violacein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra