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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:21:34 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040776

Secondary Accession Numbers

HMDB40776

Metabolite Identification

Common Name

1,1'-Bis(2-hydroxy-3-methylcarbazole)

Description

1,1'-Bis(2-hydroxy-3-methylcarbazole) belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 1,1'-Bis(2-hydroxy-3-methylcarbazole) has been detected, but not quantified in, herbs and spices. This could make 1,1'-bis(2-hydroxy-3-methylcarbazole) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,1'-Bis(2-hydroxy-3-methylcarbazole).

Structure

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


  Mrv0541 05061312072D          

 30 35  0  0  0  0            999 V2000
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    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
   -3.2963   -1.7698    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
   -2.2344   -2.7260    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
   -2.7442   -1.1567    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
   -0.3053   -2.7260    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
    0.5017   -2.5545    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
   -1.6823   -2.1129    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
   -0.8573   -2.1129    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
   -1.9373   -1.3283    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
    0.2046   -1.1567    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
   -0.6024   -1.3283    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
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    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
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END

HMDB0040776
     RDKit          3D
1,1'-Bis(2-hydroxy-3-methylcarbazole)
 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.3399   -2.7033   -3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.7672   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -1.5125   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.6388   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.0168    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.7739    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.6617    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.2303    2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    0.9398    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    0.0571    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.5189    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.2387    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.2754   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.4052   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.6247   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.1987   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.2512   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.5625   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.6683   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.4431   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.2212   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.3766    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -1.5161    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.4898    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -2.3813    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.2520    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -0.2696    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.3819    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.1491   -1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.4021   -2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.4283   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.2115   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -3.3163   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -2.0224   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.3899    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.9272    3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.4216    4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.1944    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.2153    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.0758   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.9320   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.2867   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    3.5419   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    2.1701   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.0901    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -3.3839    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -3.1502    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840   -1.1564    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.6299    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -2.0298   -3.7083 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  2  0
 29 30  1  0
 29  2  1  0
 12  4  1  0
 21 14  1  0
 28 23  1  0
 12  7  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
M  END


  Mrv0541 05061312072D          

 30 35  0  0  0  0            999 V2000
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -2.5545    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
   -3.2963   -1.7698    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
   -2.2344   -2.7260    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
   -2.7442   -1.1567    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
   -0.3053   -2.7260    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
    0.5017   -2.5545    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
   -1.6823   -2.1129    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
   -0.8573   -2.1129    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
   -1.9373   -1.3283    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
    0.2046   -1.1567    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
   -0.6024   -1.3283    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
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -0.8433    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
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  2  0  0  0  0
 14  2  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 18  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 22  2  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040776

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3

> <INCHI_KEY>
BZVSIHKEOLSGNL-UHFFFAOYSA-N

> <FORMULA>
C26H20N2O2

> <MOLECULAR_WEIGHT>
392.4492

> <EXACT_MASS>
392.152477894

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69697758700119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.27546306

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.536296794837348

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.705323493542814

> <JCHEM_PKA_STRONGEST_BASIC>
-5.673689321266793

> <JCHEM_POLAR_SURFACE_AREA>
72.04

> <JCHEM_REFRACTIVITY>
120.0668

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040776
     RDKit          3D
1,1'-Bis(2-hydroxy-3-methylcarbazole)
 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.3399   -2.7033   -3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.7672   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -1.5125   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.6388   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.0168    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.7739    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.6617    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.2303    2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    0.9398    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    0.0571    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.5189    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.2387    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.2754   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.4052   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.6247   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.1987   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.2512   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.5625   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.6683   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.4431   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.2212   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.3766    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -1.5161    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.4898    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -2.3813    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.2520    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -0.2696    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.3819    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.1491   -1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.4021   -2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.4283   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.2115   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -3.3163   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -2.0224   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.3899    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.9272    3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.4216    4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.1944    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.2153    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.0758   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.9320   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.2867   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    3.5419   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    2.1701   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.0901    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -3.3839    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -3.1502    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840   -1.1564    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.6299    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -2.0298   -3.7083 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  2  0
 29 30  1  0
 29  2  1  0
 12  4  1  0
 21 14  1  0
 28 23  1  0
 12  7  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.967  -5.913   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.677  -4.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.153  -3.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.171  -5.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.411   2.235   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.123  -2.159   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.570  -5.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.937  -4.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.140  -3.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.600  -3.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.616  -2.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.370  -1.574   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       2.919  -2.983   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7    3   15                                                       
CONECT    8    4   16                                                       
CONECT    9    5   19                                                       
CONECT   10    6   20                                                       
CONECT   11   13   17                                                       
CONECT   12   14   18                                                       
CONECT   13    1   11   25                                                  
CONECT   14    2   12   26                                                  
CONECT   15    7   17   19                                                  
CONECT   16    8   18   20                                                  
CONECT   17   11   15   23                                                  
CONECT   18   12   16   24                                                  
CONECT   19    9   15   27                                                  
CONECT   20   10   16   28                                                  
CONECT   21   22   23   25                                                  
CONECT   22   21   24   26                                                  
CONECT   23   17   21   27                                                  
CONECT   24   18   22   28                                                  
CONECT   25   13   21   29                                                  
CONECT   26   14   22   30                                                  
CONECT   27   19   23                                                       
CONECT   28   20   24                                                       
CONECT   29   25                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   70    0
END

COMPND    HMDB0040776
HETATM    1  C1  UNL     1      -2.340  -2.703  -3.173  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.106  -1.767  -2.048  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.074  -1.512  -1.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.841  -0.639  -0.039  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.603  -0.017   0.015  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.648   0.774   1.120  1.00  0.00           N  
HETATM    7  C6  UNL     1      -2.839   0.662   1.731  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.399   1.230   2.865  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.675   0.940   3.286  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.461   0.057   2.588  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.911  -0.519   1.451  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.634  -0.239   1.014  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.648  -0.275  -0.950  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.632   0.405  -0.842  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.787   1.625  -1.461  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.279   2.199  -2.184  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.007   2.251  -1.346  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.176   3.562  -2.010  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.039   1.668  -0.630  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.854   0.443  -0.020  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.628  -0.221  -0.116  1.00  0.00           C  
HETATM   22  N2  UNL     1       1.739  -1.377   0.568  1.00  0.00           N  
HETATM   23  C20 UNL     1       2.960  -1.516   1.108  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.567  -2.490   1.880  1.00  0.00           C  
HETATM   25  C22 UNL     1       4.872  -2.381   2.315  1.00  0.00           C  
HETATM   26  C23 UNL     1       5.561  -1.252   1.949  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.973  -0.270   1.180  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.654  -0.382   0.742  1.00  0.00           C  
HETATM   29  C26 UNL     1      -0.886  -1.149  -1.987  1.00  0.00           C  
HETATM   30  O2  UNL     1       0.099  -1.402  -2.963  1.00  0.00           O  
HETATM   31  H1  UNL     1      -1.504  -3.428  -3.253  1.00  0.00           H  
HETATM   32  H2  UNL     1      -2.451  -2.211  -4.141  1.00  0.00           H  
HETATM   33  H3  UNL     1      -3.240  -3.316  -2.887  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.033  -2.022  -1.161  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.885   1.390   1.471  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.755   1.927   3.401  1.00  0.00           H  
HETATM   37  H7  UNL     1      -5.039   1.422   4.176  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.479  -0.194   2.897  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.512  -1.215   0.887  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.203   3.076  -2.643  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.208   3.932  -1.897  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.522   4.287  -1.449  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.812   3.542  -3.039  1.00  0.00           H  
HETATM   44  H14 UNL     1       3.988   2.170  -0.549  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.990  -2.090   0.680  1.00  0.00           H  
HETATM   46  H16 UNL     1       3.033  -3.384   2.174  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.336  -3.150   2.918  1.00  0.00           H  
HETATM   48  H18 UNL     1       6.584  -1.156   2.284  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.499   0.630   0.880  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.073  -2.030  -3.708  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   29
CONECT    3    4   34
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7   35
CONECT    7    8    8   12
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   13   14   29   29
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   19   19
CONECT   18   41   42   43
CONECT   19   20   44
CONECT   20   21   21   28
CONECT   21   22
CONECT   22   23   45
CONECT   23   24   24   28
CONECT   24   25   46
CONECT   25   26   26   47
CONECT   26   27   48
CONECT   27   28   28   49
CONECT   29   30
CONECT   30   50
END

HMDB0040776
     RDKit          3D
1,1'-Bis(2-hydroxy-3-methylcarbazole)
 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.3399   -2.7033   -3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.7672   -2.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737   -1.5125   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8412   -0.6388   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -0.0168    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.7739    1.1205 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.6617    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3994    1.2303    2.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    0.9398    3.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    0.0571    2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.5189    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336   -0.2387    1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -0.2754   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.4052   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    1.6247   -1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.1987   -2.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    2.2512   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.5625   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0392    1.6683   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541    0.4431   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -0.2212   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389   -1.3766    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -1.5161    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665   -2.4898    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -2.3813    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -1.2520    1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727   -0.2696    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.3819    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -1.1491   -1.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993   -1.4021   -2.9634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -3.4283   -3.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.2115   -4.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -3.3163   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326   -2.0224   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8854    1.3899    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    1.9272    3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    1.4216    4.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4792   -0.1944    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5120   -1.2153    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030    3.0758   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075    3.9320   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    4.2867   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    3.5419   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    2.1701   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -2.0901    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327   -3.3839    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365   -3.1502    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5840   -1.1564    2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    0.6299    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -2.0298   -3.7083 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 13 29  2  0
 29 30  1  0
 29  2  1  0
 12  4  1  0
 21 14  1  0
 28 23  1  0
 12  7  1  0
 28 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  6 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Dimethyl-[1,1'-bi-9H-carbazole]-2,2'-diol, 9ci	HMDB

Chemical Formula

C₂₆H₂₀N₂O₂

Average Molecular Weight

392.4492

Monoisotopic Molecular Weight

392.152477894

IUPAC Name

1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

Traditional Name

1-(2-hydroxy-3-methyl-9H-carbazol-1-yl)-3-methyl-9H-carbazol-2-ol

CAS Registry Number

155519-83-8

SMILES

CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C26H20N2O2/c1-13-11-17-15-7-3-5-9-19(15)27-23(17)21(25(13)29)22-24-18(12-14(2)26(22)30)16-8-4-6-10-20(16)28-24/h3-12,27-30H,1-2H3

InChI Key

BZVSIHKEOLSGNL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Hydroxyindole
Indole
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040776)
Cell membrane (HMDB: HMDB0040776)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040776)

Source

Exogenous

Exogenous (HMDB: HMDB0040776)

Food

Food (HMDB: HMDB0040776)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040776)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040776)

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
Water Solubility	0.00071 g/L	ALOGPS
logP	5.72	ALOGPS
logP	6.28	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	72.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.07 m³·mol⁻¹	ChemAxon
Polarizability	44.7 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.651	31661259
DarkChem	[M-H]-	189.1	31661259
DeepCCS	[M-2H]-	224.031	30932474
DeepCCS	[M+Na]+	199.301	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	195.6	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	188.5	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	185.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.35 minutes	32390414
Predicted by Siyang on May 30, 2022	23.4045 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.65 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3265.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	736.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	276.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	428.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	674.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1191.0 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	1101.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1795.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	922.8 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	2482.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	788.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	688.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	600.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	365.9 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	14.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Bis(2-hydroxy-3-methylcarbazole)	CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21	5875.5	Standard polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole)	CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21	3335.9	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole)	CC1=CC2=C(NC3=CC=CC=C23)C(=C1O)C1=C(O)C(C)=CC2=C1NC1=CC=CC=C21	4280.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1'-Bis(2-hydroxy-3-methylcarbazole),1TMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C)C(C)=CC3=C2[NH]C2=CC=CC=C23)=C1O	4450.8	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),1TMS,isomer #2	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O)C(C)=CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)=C1O	4390.1	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C)C(C)=CC3=C2[NH]C2=CC=CC=C23)=C1O[Si](C)(C)C	4317.3	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C)C(C)=CC4=C3[NH]C3=CC=CC=C34)=C1O)N([Si](C)(C)C)C1=CC=CC=C21	4253.8	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TMS,isomer #3	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C)C(C)=CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)=C1O	4256.7	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TMS,isomer #4	CC1=CC2=C(C(C3=C(O)C(C)=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C)C1=CC=CC=C21	4265.4	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C)C(C)=CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)=C1O[Si](C)(C)C	4110.4	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C)C(C)=CC3=C2N([Si](C)(C)C)C2=CC=CC=C32)=C1O[Si](C)(C)C	3770.7	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C)C(C)=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C)C1=CC=CC=C21	4088.0	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C)C(C)=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C)C1=CC=CC=C21	3743.9	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),4TMS,isomer #1	CC1=CC2=C(C(C3=C(O[Si](C)(C)C)C(C)=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)=C1O[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	4001.9	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),4TMS,isomer #1	CC1=CC2=C(C(C3=C(O[Si](C)(C)C)C(C)=CC4=C3N([Si](C)(C)C)C3=CC=CC=C43)=C1O[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C21	3705.6	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),1TBDMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)=CC3=C2[NH]C2=CC=CC=C23)=C1O	4596.5	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),1TBDMS,isomer #2	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O)C(C)=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)=C1O	4500.8	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TBDMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)=CC3=C2[NH]C2=CC=CC=C23)=C1O[Si](C)(C)C(C)(C)C	4655.3	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TBDMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C(C)(C)C)C(C)=CC4=C3[NH]C3=CC=CC=C34)=C1O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4543.7	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TBDMS,isomer #3	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)=C1O	4550.1	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),2TBDMS,isomer #4	CC1=CC2=C(C(C3=C(O)C(C)=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4498.2	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TBDMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)=C1O[Si](C)(C)C(C)(C)C	4628.5	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TBDMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C(C2=C(O[Si](C)(C)C(C)(C)C)C(C)=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=CC=C32)=C1O[Si](C)(C)C(C)(C)C	4272.3	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TBDMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C(C)(C)C)C(C)=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4551.8	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),3TBDMS,isomer #2	CC1=CC2=C(C(C3=C(O[Si](C)(C)C(C)(C)C)C(C)=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)=C1O)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4271.0	Standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),4TBDMS,isomer #1	CC1=CC2=C(C(C3=C(O[Si](C)(C)C(C)(C)C)C(C)=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4639.9	Semi standard non polar	33892256
1,1'-Bis(2-hydroxy-3-methylcarbazole),4TBDMS,isomer #1	CC1=CC2=C(C(C3=C(O[Si](C)(C)C(C)(C)C)C(C)=CC4=C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C43)=C1O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	4309.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-0009000000-248ce17bba454f1966d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) GC-MS (2 TMS) - 70eV, Positive	splash10-00di-3000290000-65e3faa519712733afa9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 10V, Positive-QTOF	splash10-0006-0009000000-7ad4303a16cdb7a2d610	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 20V, Positive-QTOF	splash10-0006-0109000000-8e1059ebbd4c49cd11d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 40V, Positive-QTOF	splash10-0pdi-0947000000-e510852a7c4db319d2e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 10V, Negative-QTOF	splash10-0006-0009000000-d84e1a48e535b8240774	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 20V, Negative-QTOF	splash10-0006-0209000000-c0a04573a3e3457380f1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 40V, Negative-QTOF	splash10-0002-0905000000-7549b27e25f24fa40c5d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 10V, Negative-QTOF	splash10-0006-0009000000-0dd5a57dc8ccef96d76b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 20V, Negative-QTOF	splash10-0006-0009000000-0dd5a57dc8ccef96d76b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 40V, Negative-QTOF	splash10-01pg-0009000000-22a48a879df070fbeb1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 10V, Positive-QTOF	splash10-0006-0009000000-908073713791f7a062ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 20V, Positive-QTOF	splash10-0006-0009000000-908073713791f7a062ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1'-Bis(2-hydroxy-3-methylcarbazole) 40V, Positive-QTOF	splash10-0avl-0109000000-4f751b17ae7308cca5b1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020592

KNApSAcK ID

C00054638

Chemspider ID

8583637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10408200

PDB ID

Not Available

ChEBI ID

175959

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,1'-Bis(2-hydroxy-3-methylcarbazole) (HMDB0040776)

MOL for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

3D MOL for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

3D SDF for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

3D-SDF for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

PDB for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

3D PDB for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

SMILES for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

INCHI for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

Structure for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

3D Structure for HMDB0040776 (1,1'-Bis(2-hydroxy-3-methylcarbazole))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra