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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:13:20 UTC

Update Date

2021-09-26 23:06:02 UTC

HMDB ID

HMDB0253051

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Harmol glucuronide

Description

3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Harmol glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Harmol glucuronide 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


  Mrv1652310091721312D          

 27 30  0  0  0  0            999 V2000
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    3.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  2  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END

HMDB0253051
     RDKit          3D
Harmol glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.2400   -1.3589    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.3926    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    0.1441    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.0332   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.4084   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.8445   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.0496    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.4112    0.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.2208    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.2005   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    0.9509   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.0013   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    0.2863   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.1514   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.5439    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    0.2847    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.6212    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.3202    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.7097   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.4919    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.5279   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -2.4168   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.6034   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2189   -2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.7433   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.7508   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    0.9961   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.5615    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -2.3409    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -0.9655    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.4540   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.1131   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.0753    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.4243    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3390   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    1.2757    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.1230    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.4484   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -1.0907    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -2.0874   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.9880   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.1469   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.3000   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.3468   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    2.3662   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 27  6  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END


  Mrv1652310091721312D          

 27 30  0  0  0  0            999 V2000
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1264    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    2.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854    0.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    3.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19  5  2  0  0  0  0
 19  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
 26  8  1  0  0  0  0
 26 18  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253051

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC3=C(C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)

> <INCHI_KEY>
CDBONOOLMKZYJF-UHFFFAOYSA-N

> <FORMULA>
C18H18N2O7

> <MOLECULAR_WEIGHT>
374.349

> <EXACT_MASS>
374.111400928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.99409762978744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-1.9001017422958486

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.193977956984938

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.539514262346391

> <JCHEM_PKA_STRONGEST_BASIC>
6.1292613014384685

> <JCHEM_POLAR_SURFACE_AREA>
145.13

> <JCHEM_REFRACTIVITY>
89.89949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253051
     RDKit          3D
Harmol glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.2400   -1.3589    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.3926    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    0.1441    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.0332   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.4084   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.8445   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.0496    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.4112    0.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.2208    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.2005   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    0.9509   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.0013   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    0.2863   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.1514   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.5439    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    0.2847    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.6212    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.3202    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.7097   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.4919    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.5279   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -2.4168   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.6034   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2189   -2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.7433   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.7508   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    0.9961   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.5615    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -2.3409    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -0.9655    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.4540   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.1131   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.0753    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.4243    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3390   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    1.2757    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.1230    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.4484   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -1.0907    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -2.0874   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.9880   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.1469   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.3000   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.3468   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    2.3662   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 27  6  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

HEADER    PROTEIN                                 09-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-17         0                                  
HETATM    1  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.466   2.098   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.990   3.563   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.436   0.954   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.484   3.883   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.008   5.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.930   1.274   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.173   0.450   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      13.973   1.778   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.021   4.707   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.912  -0.511   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.502   5.668   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.039   6.492   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.454   2.739   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    8                                                       
CONECT    3    2    9                                                       
CONECT    4    5   10                                                       
CONECT    5    4   19                                                       
CONECT    6    8   11                                                       
CONECT    7    1   12   19                                                  
CONECT    8    2    6   26                                                  
CONECT    9    3   10   11                                                  
CONECT   10    4    9   12                                                  
CONECT   11    6    9   20                                                  
CONECT   12    7   10   20                                                  
CONECT   13   14   15   21                                                  
CONECT   14   13   16   22                                                  
CONECT   15   13   18   23                                                  
CONECT   16   14   17   27                                                  
CONECT   17   16   24   25                                                  
CONECT   18   15   26   27                                                  
CONECT   19    5    7                                                       
CONECT   20   11   12                                                       
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   17                                                            
CONECT   26    8   18                                                       
CONECT   27   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0253051
HETATM    1  C1  UNL     1       5.240  -1.359   2.503  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.258  -0.393   1.371  1.00  0.00           C  
HETATM    3  N1  UNL     1       6.418   0.144   0.961  1.00  0.00           N  
HETATM    4  C3  UNL     1       6.486   1.033  -0.072  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.336   1.408  -0.733  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.156   0.845  -0.295  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.085  -0.050   0.743  1.00  0.00           C  
HETATM    8  N2  UNL     1       2.803  -0.411   0.923  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.994   0.221   0.025  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.640   0.201  -0.210  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.076   0.951  -1.200  1.00  0.00           C  
HETATM   12  O1  UNL     1      -1.270   1.001  -1.516  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.228   0.286  -0.858  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.184   1.151  -0.313  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.072   0.544   0.534  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.437   0.285   1.847  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.245   0.621   2.040  1.00  0.00           O  
HETATM   18  O4  UNL     1      -4.133  -0.320   2.860  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.703  -0.710  -0.011  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.092  -1.492   1.083  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.813  -1.528  -0.875  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.620  -2.417  -1.607  1.00  0.00           O  
HETATM   23  C15 UNL     1      -3.059  -0.603  -1.809  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.978   0.219  -2.422  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.931   1.743  -1.968  1.00  0.00           C  
HETATM   26  C17 UNL     1       2.268   1.751  -1.722  1.00  0.00           C  
HETATM   27  C18 UNL     1       2.854   0.996  -0.722  1.00  0.00           C  
HETATM   28  H1  UNL     1       4.206  -1.561   2.820  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.667  -2.341   2.171  1.00  0.00           H  
HETATM   30  H3  UNL     1       5.785  -0.966   3.393  1.00  0.00           H  
HETATM   31  H4  UNL     1       7.434   1.454  -0.385  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.394   2.113  -1.550  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.464  -1.075   1.639  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.026  -0.424   0.408  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.846  -0.339  -0.051  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.928   1.276   0.659  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.482   0.123   3.693  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.614  -0.448  -0.622  1.00  0.00           H  
HETATM   39  H12 UNL     1      -5.928  -1.091   1.482  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.032  -2.087  -0.302  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.060  -2.988  -0.941  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.407  -1.147  -2.506  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.870   0.300  -3.397  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.516   2.347  -2.757  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.964   2.366  -2.312  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7    7   27
CONECT    7    8
CONECT    8    9   33
CONECT    9   10   10   27
CONECT   10   11   34
CONECT   11   12   25   25
CONECT   12   13
CONECT   13   14   23   35
CONECT   14   15
CONECT   15   16   19   36
CONECT   16   17   17   18
CONECT   18   37
CONECT   19   20   21   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
END

HMDB0253051
     RDKit          3D
Harmol glucuronide
 45 48  0  0  0  0  0  0  0  0999 V2000
    5.2400   -1.3589    2.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -0.3926    1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4178    0.1441    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    1.0332   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.4084   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    0.8445   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853   -0.0496    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029   -0.4112    0.9232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.2208    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.2005   -0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760    0.9509   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    1.0013   -1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276    0.2863   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.1514   -0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723    0.5439    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4365    0.2847    1.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    0.6212    2.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333   -0.3202    2.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7031   -0.7097   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.4919    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132   -1.5279   -0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200   -2.4168   -1.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -0.6034   -1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9783    0.2189   -2.4222 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9307    1.7433   -1.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    1.7508   -1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    0.9961   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.5615    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -2.3409    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852   -0.9655    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    1.4540   -0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3940    2.1131   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.0753    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263   -0.4243    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.3390   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    1.2757    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4818    0.1230    3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6141   -0.4484   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9278   -1.0907    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0323   -2.0874   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600   -2.9880   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068   -1.1469   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702    0.3000   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    2.3468   -2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    2.3662   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 11 25  2  0
 25 26  1  0
 26 27  2  0
  7  2  1  0
 27  9  1  0
 27  6  1  0
 23 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  8 33  1  0
 10 34  1  0
 13 35  1  0
 15 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylate	Generator

Chemical Formula

C₁₈H₁₈N₂O₇

Average Molecular Weight

374.349

Monoisotopic Molecular Weight

374.111400928

IUPAC Name

3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=C2NC3=C(C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C2=CC=N1

InChI Identifier

InChI=1S/C18H18N2O7/c1-7-12-10(4-5-19-7)9-3-2-8(6-11(9)20-12)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h2-6,13-16,18,20-23H,1H3,(H,24,25)

InChI Key

CDBONOOLMKZYJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Harman
1-o-glucuronide
O-glucuronide
Beta-carboline
Glucuronic acid or derivatives
Pyridoindole
O-glycosyl compound
Indole
Indole or derivatives
Alkaloid or derivatives
Beta-hydroxy acid
Methylpyridine
Benzenoid
Pyridine
Pyran
Hydroxy acid
Oxane
Monosaccharide
Pyrrole
Heteroaromatic compound
Secondary alcohol
Azacycle
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Polyol
Acetal
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.5	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	6.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.654	30932474
DeepCCS	[M-H]-	181.14	30932474
DeepCCS	[M-2H]-	215.646	30932474
DeepCCS	[M+Na]+	191.938	30932474
AllCCS	[M+H]+	188.3	32859911
AllCCS	[M+H-H2O]+	185.5	32859911
AllCCS	[M+NH4]+	190.9	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harmol glucuronide	CC1=C2NC3=C(C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C2=CC=N1	4432.7	Standard polar	33892256
Harmol glucuronide	CC1=C2NC3=C(C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C2=CC=N1	3435.4	Standard non polar	33892256
Harmol glucuronide	CC1=C2NC3=C(C=CC(OC4OC(C(O)C(O)C4O)C(O)=O)=C3)C2=CC=N1	3746.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harmol glucuronide,5TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C21	3491.4	Semi standard non polar	33892256
Harmol glucuronide,5TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C21	3156.9	Standard non polar	33892256
Harmol glucuronide,5TMS,isomer #1	CC1=NC=CC2=C1N([Si](C)(C)C)C1=CC(OC3OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)=CC=C21	3593.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9253000000-5b7ac4bd03eef25853f9	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-methyl-9H-pyrido[3,4-b]indol-7-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	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 - Harmol glucuronide 10V, Positive-QTOF	splash10-052b-0907000000-5b56fc694d01bd246fc9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 20V, Positive-QTOF	splash10-0002-0900000000-26ded11dd57db3d74db4	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 40V, Positive-QTOF	splash10-053s-0900000000-68f18f10722fc7abb2bf	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 10V, Negative-QTOF	splash10-00fs-1609000000-ccff72fc7d5675625a4e	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 20V, Negative-QTOF	splash10-0002-1902000000-e961209dafe42003aee9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 40V, Negative-QTOF	splash10-00kb-2900000000-91aa279834d10ad62ecd	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 10V, Positive-QTOF	splash10-054k-0609000000-a4e1be52e08fa340aacf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 20V, Positive-QTOF	splash10-0002-0696000000-e7331eb3e9e0bd77b601	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 40V, Positive-QTOF	splash10-0002-2892000000-b01d52828d17e109ebc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 10V, Negative-QTOF	splash10-006t-0906000000-14221bea10888d36049f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 20V, Negative-QTOF	splash10-0002-1901000000-316b1af175d4612d129a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harmol glucuronide 40V, Negative-QTOF	splash10-0002-3900000000-695096987f05d323fac9	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78393204

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 Harmol glucuronide (HMDB0253051)

MOL for HMDB0253051 (Harmol glucuronide)

3D MOL for HMDB0253051 (Harmol glucuronide)

3D SDF for HMDB0253051 (Harmol glucuronide)

3D-SDF for HMDB0253051 (Harmol glucuronide)

PDB for HMDB0253051 (Harmol glucuronide)

3D PDB for HMDB0253051 (Harmol glucuronide)

SMILES for HMDB0253051 (Harmol glucuronide)

INCHI for HMDB0253051 (Harmol glucuronide)

Structure for HMDB0253051 (Harmol glucuronide)

3D Structure for HMDB0253051 (Harmol glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra