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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:25:50 UTC

Update Date

2021-10-01 21:20:38 UTC

HMDB ID

HMDB0251125

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dialdehyde

Description

methyl 4-formyl-2-(hydroxymethylidene)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)hex-5-enoate belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Based on a literature review very few articles have been published on methyl 4-formyl-2-(hydroxymethylidene)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)hex-5-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dialdehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dialdehyde 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


  Mrv1533004241518392D          

 27 29  0  0  0  0            999 V2000
    4.6270   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -4.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -6.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -4.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

HMDB0251125
     RDKit          3D
Dialdehyde
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.6297   -2.8166    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.9657    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -1.9175    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.8350    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -3.9248   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.5370    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.6627   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.4172   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.1357   -2.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.4321   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5231   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.2815   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.6562   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.6281    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.3579    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    2.0088    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    1.4633    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.2573    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.4129    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.1536    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4549   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.0628   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    1.0087   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.8632   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.3798    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    2.7749   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    4.1656   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -3.4734    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.8461    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.3203    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -2.2433   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.4668    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.2966    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.5557   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.0869   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.3240   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.2338   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.6745   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -2.2543   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.6375   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3706   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.5209    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9658    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.9586    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.1584    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.3587    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.9543   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3155    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    4.7301   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    4.3787   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    4.5297    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  3
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13  8  1  0
 20 15  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv1533004241518392D          

 27 29  0  0  0  0            999 V2000
    4.6270   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -4.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -5.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -6.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -6.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996   -4.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -4.2944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -4.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3415   -3.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  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
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251125

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(=CO)C(CC1NCCC2=C1NC1=CC=CC=C21)C(C=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3

> <INCHI_KEY>
ZNZYKNKBJPZETN-UHFFFAOYSA-N

> <FORMULA>
C21H24N2O4

> <MOLECULAR_WEIGHT>
368.433

> <EXACT_MASS>
368.173607261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93634739454181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-formyl-2-(hydroxymethylidene)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)hex-5-enoate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3903857083296887

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.38200273775705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.328399168067607

> <JCHEM_PKA_STRONGEST_BASIC>
9.04554517985057

> <JCHEM_POLAR_SURFACE_AREA>
91.41999999999999

> <JCHEM_REFRACTIVITY>
103.62370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-formyl-2-(hydroxymethylidene)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylmethyl}hex-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251125
     RDKit          3D
Dialdehyde
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.6297   -2.8166    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.9657    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -1.9175    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.8350    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -3.9248   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.5370    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.6627   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.4172   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.1357   -2.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.4321   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5231   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.2815   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.6562   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.6281    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.3579    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    2.0088    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    1.4633    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.2573    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.4129    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.1536    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4549   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.0628   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    1.0087   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.8632   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.3798    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    2.7749   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    4.1656   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -3.4734    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.8461    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.3203    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -2.2433   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.4668    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.2966    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.5557   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.0869   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.3240   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.2338   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.6745   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -2.2543   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.6375   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3706   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.5209    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9658    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.9586    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.1584    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.3587    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.9543   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3155    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    4.7301   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    4.3787   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    4.5297    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  3
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13  8  1  0
 20 15  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.637  -0.792   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.303  -1.562   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.303  -3.102   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.637  -3.872   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.970  -3.872   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.636  -3.102   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.636  -1.562   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.970  -5.412   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.636  -6.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.636  -7.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.302  -8.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.302 -10.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.636 -10.802   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.970 -10.032   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.970  -8.492   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.838 -10.508   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.211 -11.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.320 -12.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.225 -10.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.599  -9.423   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.933  -9.262   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.838  -8.016   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       7.303  -6.182   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.303  -7.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.637  -8.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.637  -5.412   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.971  -6.182   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   11                                                       
CONECT   23    8   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0251125
HETATM    1  C1  UNL     1      -2.630  -2.817   2.509  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.923  -1.966   1.540  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.114  -1.917   0.324  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.921  -2.835   0.466  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.878  -3.925  -0.071  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.491  -0.537   0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.624  -0.663  -1.132  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.200   0.417  -1.658  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.843  -0.136  -2.907  1.00  0.00           N  
HETATM   10  C8  UNL     1       1.394  -1.432  -2.697  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.401  -1.523  -1.612  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.409  -0.282  -0.811  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.416   0.656  -0.804  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.789   1.628   0.009  1.00  0.00           N  
HETATM   15  C12 UNL     1       3.004   1.358   0.544  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.833   2.009   1.425  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.061   1.463   1.798  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.459   0.257   1.284  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.630  -0.413   0.392  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.418   0.154   0.040  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.589   0.455  -0.134  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.847   0.063  -0.327  1.00  0.00           C  
HETATM   23  O2  UNL     1      -4.881   1.009  -0.502  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.367   1.863  -0.066  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.267   2.380   0.133  1.00  0.00           O  
HETATM   26  O4  UNL     1      -3.441   2.775  -0.228  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.198   4.166  -0.156  1.00  0.00           C  
HETATM   28  H1  UNL     1      -1.793  -3.473   2.399  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.224  -2.846   3.393  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.755  -1.320   1.709  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.639  -2.243  -0.591  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.107  -2.467   1.073  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.896  -0.297   0.960  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.057  -1.556  -0.902  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.264  -1.087  -1.978  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.260   1.324  -2.031  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.039  -0.234  -3.584  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.940  -1.675  -3.662  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.621  -2.254  -2.650  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.451  -1.637  -2.053  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.220  -2.371  -0.912  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.294   2.521   0.257  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.551   2.966   1.852  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.730   1.959   2.490  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.416  -0.158   1.581  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.966  -1.359   0.002  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.190  -0.954  -0.373  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.405   1.316   0.306  1.00  0.00           H  
HETATM   49  H22 UNL     1      -3.720   4.730  -0.952  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.105   4.379  -0.219  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.615   4.530   0.809  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   30
CONECT    3    4    6   31
CONECT    4    5    5   32
CONECT    6    7   21   33
CONECT    7    8   34   35
CONECT    8    9   13   36
CONECT    9   10   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   13   20
CONECT   13   14
CONECT   14   15   42
CONECT   15   16   16   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   20   46
CONECT   21   22   22   24
CONECT   22   23   47
CONECT   23   48
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   49   50   51
END

HMDB0251125
     RDKit          3D
Dialdehyde
 51 53  0  0  0  0  0  0  0  0999 V2000
   -2.6297   -2.8166    2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.9657    1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -1.9175    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -2.8350    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782   -3.9248   -0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -0.5370    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -0.6627   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.4172   -1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -0.1357   -2.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -1.4321   -2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.5231   -1.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.2815   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    0.6562   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    1.6281    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.3579    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    2.0088    1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    1.4633    1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591    0.2573    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300   -0.4129    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    0.1536    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4549   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    0.0628   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8809    1.0087   -0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    1.8632   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.3798    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    2.7749   -0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    4.1656   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -3.4734    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243   -2.8461    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -1.3203    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -2.2433   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -2.4668    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -0.2966    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572   -1.5557   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -1.0869   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.3240   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.2338   -3.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -1.6745   -3.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -2.2543   -2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4510   -1.6375   -2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.3706   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    2.5209    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    2.9658    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.9586    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -0.1584    1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -1.3587    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.9543   -0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048    1.3155    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202    4.7301   -0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052    4.3787   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    4.5297    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  2  3
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 13  8  1  0
 20 15  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 22 47  1  0
 23 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-formyl-2-(hydroxymethylidene)-3-({1h,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)hex-5-enoic acid	Generator

Chemical Formula

C₂₁H₂₄N₂O₄

Average Molecular Weight

368.433

Monoisotopic Molecular Weight

368.173607261

IUPAC Name

methyl 4-formyl-2-(hydroxymethylidene)-3-({1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}methyl)hex-5-enoate

Traditional Name

methyl 4-formyl-2-(hydroxymethylidene)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-ylmethyl}hex-5-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(=CO)C(CC1NCCC2=C1NC1=CC=CC=C21)C(C=C)C=O

InChI Identifier

InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3

InChI Key

ZNZYKNKBJPZETN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Fatty acid ester
Aralkylamine
Fatty acyl
Benzenoid
Heteroaromatic compound
Pyrrole
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Amino acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Azacycle
Secondary aliphatic amine
Enol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aldehyde
Organonitrogen compound
Organooxygen compound
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)

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	1.82	ALOGPS
logP	1.39	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.33	ChemAxon
pKa (Strongest Basic)	9.05	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.42 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.62 m³·mol⁻¹	ChemAxon
Polarizability	39.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	215.727	30932474
DeepCCS	[M+Na]+	190.955	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.1	32859911
AllCCS	[M-H]-	187.8	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.898 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1628.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	151.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	111.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	362.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	579.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	790.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	397.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1132.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	261.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	358.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	251.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	37.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dialdehyde	COC(=O)C(=CO)C(CC1NCCC2=C1NC1=CC=CC=C21)C(C=C)C=O	4390.5	Standard polar	33892256
Dialdehyde	COC(=O)C(=CO)C(CC1NCCC2=C1NC1=CC=CC=C21)C(C=C)C=O	2877.4	Standard non polar	33892256
Dialdehyde	COC(=O)C(=CO)C(CC1NCCC2=C1NC1=CC=CC=C21)C(C=C)C=O	3090.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dialdehyde,2TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3410.8	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3008.1	Standard non polar	33892256
Dialdehyde,2TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	4130.1	Standard polar	33892256
Dialdehyde,2TMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3304.7	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3102.5	Standard non polar	33892256
Dialdehyde,2TMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3925.2	Standard polar	33892256
Dialdehyde,2TMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3194.0	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	2936.1	Standard non polar	33892256
Dialdehyde,2TMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3769.8	Standard polar	33892256
Dialdehyde,2TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	3414.4	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	3125.1	Standard non polar	33892256
Dialdehyde,2TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	4065.6	Standard polar	33892256
Dialdehyde,2TMS,isomer #5	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	3304.6	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #5	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	2967.7	Standard non polar	33892256
Dialdehyde,2TMS,isomer #5	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	3921.8	Standard polar	33892256
Dialdehyde,2TMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3242.9	Semi standard non polar	33892256
Dialdehyde,2TMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3057.9	Standard non polar	33892256
Dialdehyde,2TMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3830.2	Standard polar	33892256
Dialdehyde,3TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3431.7	Semi standard non polar	33892256
Dialdehyde,3TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3161.3	Standard non polar	33892256
Dialdehyde,3TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C)C(=O)OC	3885.1	Standard polar	33892256
Dialdehyde,3TMS,isomer #2	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3325.0	Semi standard non polar	33892256
Dialdehyde,3TMS,isomer #2	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	2982.9	Standard non polar	33892256
Dialdehyde,3TMS,isomer #2	C=CC(=CO[Si](C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C)C(=O)OC	3721.5	Standard polar	33892256
Dialdehyde,3TMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3277.4	Semi standard non polar	33892256
Dialdehyde,3TMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3099.2	Standard non polar	33892256
Dialdehyde,3TMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3631.6	Standard polar	33892256
Dialdehyde,3TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3343.0	Semi standard non polar	33892256
Dialdehyde,3TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3111.5	Standard non polar	33892256
Dialdehyde,3TMS,isomer #4	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO)C(=O)OC	3788.0	Standard polar	33892256
Dialdehyde,4TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3387.8	Semi standard non polar	33892256
Dialdehyde,4TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3117.6	Standard non polar	33892256
Dialdehyde,4TMS,isomer #1	C=CC(=CO[Si](C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C)C(=CO[Si](C)(C)C)C(=O)OC	3648.2	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3774.7	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3348.7	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1[NH]C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	4271.0	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3723.9	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3451.3	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #2	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	4072.9	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3526.6	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3287.7	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #3	C=CC(C=O)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3852.4	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	3812.4	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	3473.0	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO)C(=O)OC	4228.3	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #5	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	3609.5	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #5	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	3313.9	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #5	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO)C(=O)OC	4024.8	Standard polar	33892256
Dialdehyde,2TBDMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3621.1	Semi standard non polar	33892256
Dialdehyde,2TBDMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3408.1	Standard non polar	33892256
Dialdehyde,2TBDMS,isomer #6	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3942.9	Standard polar	33892256
Dialdehyde,3TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3978.4	Semi standard non polar	33892256
Dialdehyde,3TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3637.1	Standard non polar	33892256
Dialdehyde,3TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1[NH]2)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	4087.5	Standard polar	33892256
Dialdehyde,3TBDMS,isomer #2	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3777.7	Semi standard non polar	33892256
Dialdehyde,3TBDMS,isomer #2	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3436.2	Standard non polar	33892256
Dialdehyde,3TBDMS,isomer #2	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1NCCC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3882.8	Standard polar	33892256
Dialdehyde,3TBDMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3802.5	Semi standard non polar	33892256
Dialdehyde,3TBDMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3574.7	Standard non polar	33892256
Dialdehyde,3TBDMS,isomer #3	C=CC(C=O)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3773.5	Standard polar	33892256
Dialdehyde,3TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3855.1	Semi standard non polar	33892256
Dialdehyde,3TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3581.4	Standard non polar	33892256
Dialdehyde,3TBDMS,isomer #4	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO)C(=O)OC	3959.0	Standard polar	33892256
Dialdehyde,4TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	4021.4	Semi standard non polar	33892256
Dialdehyde,4TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3692.2	Standard non polar	33892256
Dialdehyde,4TBDMS,isomer #1	C=CC(=CO[Si](C)(C)C(C)(C)C)C(CC1C2=C(CCN1[Si](C)(C)C(C)(C)C)C1=CC=CC=C1N2[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)C(=O)OC	3854.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4519000000-7eb511157504a8c2a8cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dialdehyde GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - Dialdehyde 10V, Positive-QTOF	splash10-0gba-0097000000-c92a584cdf77a3174368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dialdehyde 20V, Positive-QTOF	splash10-01bi-0179000000-0466a5a81129fc2c7ac3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dialdehyde 40V, Positive-QTOF	splash10-000m-5931000000-dd6d086010306703608b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dialdehyde 10V, Negative-QTOF	splash10-014r-0249000000-b2418e87e34f8edf5e93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dialdehyde 20V, Negative-QTOF	splash10-000f-8982000000-19ae40247bafbb74ea40	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dialdehyde 40V, Negative-QTOF	splash10-017s-2941000000-c3b50c16fb81514105db	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

Not Available

Chemspider ID

3688093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4490616

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 ]

Enzymes

Enzyme Details

1. Aflatoxin B1 aldehyde reductase member 2

General function:: Energy production and conversion
Specific function:: Catalyzes the NADPH-dependent reduction of succinic semialdehyde to gamma-hydroxybutyrate. May have an important role in producing the neuromodulator gamma-hydroxybutyrate (GHB). Has broad substrate specificity. Has NADPH-dependent aldehyde reductase activity towards 2-carboxybenzaldehyde, 2-nitrobenzaldehyde and pyridine-2-aldehyde (in vitro). Can reduce 1,2-naphthoquinone and 9,10-phenanthrenequinone (in vitro). Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. May be involved in protection of liver against the toxic and carcinogenic effects of AFB1, a potent hepatocarcinogen.
Gene Name:: AKR7A2
Uniprot ID:: O43488
Molecular weight:: 39588.65

Enzyme Details

2. Aflatoxin B1 aldehyde reductase member 3

General function:: Involved in oxidoreductase activity
Specific function:: Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. May be involved in protection of liver against the toxic and carcinogenic effects of AFB1, a potent hepatocarcinogen
Gene Name:: AKR7A3
Uniprot ID:: O95154
Molecular weight:: 37206.1

Enzyme Details

3. Aflatoxin B1 aldehyde reductase member 4

General function:: Involved in oxidoreductase activity
Specific function:: Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. May be involved in protection of liver against the toxic and carcinogenic effects of AFB1, a potent hepatocarcinogen
Gene Name:: AKR7L
Uniprot ID:: Q8NHP1
Molecular weight:: 36963.5

Enzyme Details

4. Aflatoxin B1 aldehyde reductase member 2

General function:: Not Available
Specific function:: Catalyzes the NADPH-dependent reduction of succinic semialdehyde to gamma-hydroxybutyrate. May have an important role in producing the neuromodulator gamma-hydroxybutyrate (GHB). Has broad substrate specificity. Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. May be involved in protection of liver against the toxic and carcinogenic effects of AFB1, a potent hepatocarcinogen (By similarity).
Gene Name:: AKR7A2
Uniprot ID:: Q8CG76
Molecular weight:: 40611.79

Enzyme Details

5. Aflatoxin B1 aldehyde reductase member 2

General function:: Not Available
Specific function:: Catalyzes the NADPH-dependent reduction of succinic semialdehyde to gamma-hydroxybutyrate. May have an important role in producing the neuromodulator gamma-hydroxybutyrate (GHB). Has broad substrate specificity. Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. Acts as a 2-carboxybenzaldehyde reductase.
Gene Name:: AKR7A2
Uniprot ID:: Q8CG45
Molecular weight:: 40674.89

Enzyme Details

6. Aflatoxin B1 aldehyde reductase member 3

General function:: Not Available
Specific function:: Can reduce the dialdehyde protein-binding form of aflatoxin B1 (AFB1) to the non-binding AFB1 dialcohol. Probably involved in protection of liver against the toxic and carcinogenic effects of AFB1, a potent hepatocarcinogen.
Gene Name:: AKR7A3
Uniprot ID:: P38918
Molecular weight:: 36746.83

Showing metabocard for Dialdehyde (HMDB0251125)

MOL for HMDB0251125 (Dialdehyde)

3D MOL for HMDB0251125 (Dialdehyde)

3D SDF for HMDB0251125 (Dialdehyde)

3D-SDF for HMDB0251125 (Dialdehyde)

PDB for HMDB0251125 (Dialdehyde)

3D PDB for HMDB0251125 (Dialdehyde)

SMILES for HMDB0251125 (Dialdehyde)

INCHI for HMDB0251125 (Dialdehyde)

Structure for HMDB0251125 (Dialdehyde)

3D Structure for HMDB0251125 (Dialdehyde)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes