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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:22:26 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040788

Secondary Accession Numbers

HMDB40788

Metabolite Identification

Common Name

Mukoenine B

Description

Mukoenine B 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. Mukoenine B has been detected, but not quantified in, herbs and spices. This could make mukoenine b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mukoenine B.

Structure

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


  Mrv0541 05061312082D          

 26 28  0  0  0  0            999 V2000
    0.2889   -5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    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
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.1237    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
    2.8985    1.1971    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
   -0.6024   -1.3283    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
    0.9694    1.1971    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
   -0.2631   -4.9083    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
    0.1624    1.0256    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
    0.4595   -0.3721    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
   -0.0925    0.2410    0.0000 C   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
   -1.1966    1.4672    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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 10  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0040788
     RDKit          3D
Mukoenine B
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2062   -0.4799   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.1619    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971    1.5330    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.5691    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -1.4167    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.0358    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.0917    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.4644    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.0820    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.0969    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2528    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.1509   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -3.2856   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -2.0728   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.0338   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -2.8767   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.0719   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -0.0516   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -0.2119    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.8379    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.6106    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    2.7190    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    3.3016    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    2.6883   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.5511   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0234   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.0809   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -1.5937   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -0.3246   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    2.1593   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    1.6836    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    1.9878    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.9374   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.5431    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.4680    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.0042   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -1.9758    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.2833    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.5409    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.5502    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.0333    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0111    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.0224    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -3.6152    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -3.8386   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.9155   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    1.0252    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    3.2142    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809    4.2376    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    3.0618   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    1.0950   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 11  1  0
 26 21  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END


  Mrv0541 05061312082D          

 26 28  0  0  0  0            999 V2000
    0.2889   -5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    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
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.1237    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
    2.8985    1.1971    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
   -0.6024   -1.3283    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
    0.9694    1.1971    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
   -0.2631   -4.9083    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
    0.1624    1.0256    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
    0.4595   -0.3721    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
   -0.0925    0.2410    0.0000 C   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
   -1.1966    1.4672    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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 12 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  2  0  0  0  0
 16  3  1  0  0  0  0
 16  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 10  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040788

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-

> <INCHI_KEY>
HYKYGURKMDNXGG-WJDWOHSUSA-N

> <FORMULA>
C23H25NO2

> <MOLECULAR_WEIGHT>
347.4501

> <EXACT_MASS>
347.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.532470442604705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
6.538103986666668

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.053794234783627

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.875892536564645

> <JCHEM_PKA_STRONGEST_BASIC>
-6.071583655180212

> <JCHEM_POLAR_SURFACE_AREA>
53.09

> <JCHEM_REFRACTIVITY>
110.0825

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040788
     RDKit          3D
Mukoenine B
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2062   -0.4799   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.1619    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971    1.5330    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.5691    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -1.4167    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.0358    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.0917    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.4644    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.0820    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.0969    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2528    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.1509   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -3.2856   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -2.0728   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.0338   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -2.8767   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.0719   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -0.0516   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -0.2119    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.8379    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.6106    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    2.7190    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    3.3016    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    2.6883   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.5511   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0234   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.0809   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -1.5937   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -0.3246   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    2.1593   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    1.6836    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    1.9878    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.9374   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.5431    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.4680    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.0042   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -1.9758    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.2833    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.5409    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.5502    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.0333    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0111    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.0224    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -3.6152    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -3.8386   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.9155   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    1.0252    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    3.2142    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809    4.2376    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    3.0618   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    1.0950   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 11  1  0
 26 21  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  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       0.539 -10.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.998  -9.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.107  -4.264   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       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.046  -6.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.015  -7.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.570  -5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.411   2.235   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      -1.124  -2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.382  -2.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.727   3.059   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.491  -9.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.600  -3.944   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.610  -1.280   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -2.234   2.739   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    7    8                                                       
CONECT    7    6   15                                                       
CONECT    8    6   16                                                       
CONECT    9    4   18                                                       
CONECT   10    5   21                                                       
CONECT   11   12   16                                                       
CONECT   12   11   19                                                       
CONECT   13   17   20                                                       
CONECT   14   17   25                                                       
CONECT   15    1    2    7                                                  
CONECT   16    3    8   11                                                  
CONECT   17   13   14   23                                                  
CONECT   18    9   20   21                                                  
CONECT   19   12   22   23                                                  
CONECT   20   13   18   22                                                  
CONECT   21   10   18   24                                                  
CONECT   22   19   20   24                                                  
CONECT   23   17   19   26                                                  
CONECT   24   21   22                                                       
CONECT   25   14                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0040788
HETATM    1  C1  UNL     1       6.206  -0.480  -0.976  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.233   0.162   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.497   1.533   0.436  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.250  -0.569   0.406  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.185  -1.417   0.763  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.772  -1.036   0.439  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.172   0.092   1.100  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.833   1.464   1.024  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.047   0.082   1.780  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.813  -1.097   1.995  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.735  -1.253   0.804  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.558  -2.151  -0.136  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.737  -3.286  -0.159  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.252  -2.073  -1.397  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.937  -3.034  -2.465  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.529  -2.877  -3.569  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.114  -1.072  -1.653  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.337  -0.052  -0.601  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.640  -0.212   0.538  1.00  0.00           C  
HETATM   20  N1  UNL     1      -2.987   0.838   1.335  1.00  0.00           N  
HETATM   21  C18 UNL     1      -3.875   1.611   0.666  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.627   2.719   0.852  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.525   3.302   0.052  1.00  0.00           C  
HETATM   24  C21 UNL     1      -5.743   2.688  -1.204  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.036   1.551  -1.525  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.117   1.023  -0.623  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.214  -0.081  -0.856  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.183  -1.594  -0.744  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.780  -0.325  -1.989  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.613   2.159  -0.530  1.00  0.00           H  
HETATM   31  H5  UNL     1       6.497   1.684   0.927  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.711   1.988   1.066  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.074  -0.937  -1.022  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.138  -1.543   1.936  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.303  -2.468   0.332  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.667  -1.004  -0.711  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.165  -1.976   0.646  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.078   2.283   1.155  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.484   1.541   1.922  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.402   1.550   0.077  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.283   1.033   2.234  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.465  -1.011   2.868  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.187  -2.022   2.092  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.314  -3.615   0.721  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.248  -3.839  -2.326  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.709  -0.916  -2.536  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.604   1.025   2.278  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.430   3.214   1.884  1.00  0.00           H  
HETATM   49  H23 UNL     1      -6.081   4.238   0.265  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.401   3.062  -1.905  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.221   1.095  -2.480  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8    9    9
CONECT    8   38   39   40
CONECT    9   10   41
CONECT   10   11   42   43
CONECT   11   12   12   19
CONECT   12   13   14
CONECT   13   44
CONECT   14   15   17   17
CONECT   15   16   16   45
CONECT   17   18   46
CONECT   18   19   19   26
CONECT   19   20
CONECT   20   21   47
CONECT   21   22   22   26
CONECT   22   23   48
CONECT   23   24   24   49
CONECT   24   25   50
CONECT   25   26   26   51
END

HMDB0040788
     RDKit          3D
Mukoenine B
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.2062   -0.4799   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333    0.1619    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4971    1.5330    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.5691    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853   -1.4167    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -1.0358    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722    0.0917    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.4644    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475    0.0820    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -1.0969    1.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2528    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.1509   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -3.2856   -0.1591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -2.0728   -1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.0338   -2.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -2.8767   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -1.0719   -1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368   -0.0516   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6399   -0.2119    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    0.8379    1.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    1.6106    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6268    2.7190    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5249    3.3016    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7433    2.6883   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.5511   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.0234   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -0.0809   -0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833   -1.5937   -0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797   -0.3246   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    2.1593   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    1.6836    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    1.9878    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.9374   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -1.5431    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.4680    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.0042   -0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -1.9758    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.2833    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844    1.5409    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    1.5502    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    1.0333    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -1.0111    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -2.0224    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -3.6152    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -3.8386   -2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7090   -0.9155   -2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6039    1.0252    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    3.2142    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0809    4.2376    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4014    3.0618   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    1.0950   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 11  1  0
 26 21  1  0
 26 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3,7-Dimethyl-2,6-octadienyl)-2-hydroxy-9H-carbazole-3-carboxaldehyde, 9ci	HMDB
3-Formyl-1-geranyl-2-hydroxycarbazole	HMDB
Clausenatine a	HMDB

Chemical Formula

C₂₃H₂₅NO₂

Average Molecular Weight

347.4501

Monoisotopic Molecular Weight

347.188529049

IUPAC Name

1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde

Traditional Name

1-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-9H-carbazole-3-carbaldehyde

CAS Registry Number

155519-82-7

SMILES

CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O

InChI Identifier

InChI=1S/C23H25NO2/c1-15(2)7-6-8-16(3)11-12-19-22-20(13-17(14-25)23(19)26)18-9-4-5-10-21(18)24-22/h4-5,7,9-11,13-14,24,26H,6,8,12H2,1-3H3/b16-11-

InChI Key

HYKYGURKMDNXGG-WJDWOHSUSA-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
Aromatic monoterpenoid
Monoterpenoid
Hydroxyindole
Indole
Aryl-aldehyde
Benzenoid
Heteroaromatic compound
Vinylogous acid
Pyrrole
Azacycle
Aldehyde
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040788)

Cellular substructure

Membrane (HMDB: HMDB0040788)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040788)

Source

Exogenous

Food

Food (HMDB: HMDB0040788)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040788)

Not Available

Nutrient (HMDB: HMDB0040788)

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	0.00063 g/L	ALOGPS
logP	5.61	ALOGPS
logP	6.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	110.08 m³·mol⁻¹	ChemAxon
Polarizability	39.53 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	182.281	31661259
DarkChem	[M-H]-	180.288	31661259
DeepCCS	[M+H]+	183.846	30932474
DeepCCS	[M-H]-	181.488	30932474
DeepCCS	[M-2H]-	215.284	30932474
DeepCCS	[M+Na]+	190.601	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	187.5	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mukoenine B	CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O	4193.5	Standard polar	33892256
Mukoenine B	CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O	3294.1	Standard non polar	33892256
Mukoenine B	CC(C)=CCC\C(C)=C/CC1=C2NC3=CC=CC=C3C2=CC(C=O)=C1O	3292.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mukoenine B,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1[NH]C1=CC=CC=C12	3266.5	Semi standard non polar	33892256
Mukoenine B,1TMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(O)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	3207.4	Semi standard non polar	33892256
Mukoenine B,2TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	3247.3	Semi standard non polar	33892256
Mukoenine B,2TMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C)C1=CC=CC=C21	3106.2	Standard non polar	33892256
Mukoenine B,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1[NH]C1=CC=CC=C12	3481.5	Semi standard non polar	33892256
Mukoenine B,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C\CC1=C(O)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3385.7	Semi standard non polar	33892256
Mukoenine B,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3598.7	Semi standard non polar	33892256
Mukoenine B,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=CC2=C1N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3457.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mukoenine B GC-MS (Non-derivatized) - 70eV, Positive	splash10-07yi-7294000000-14a85318aee68eb048c8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukoenine B GC-MS (1 TMS) - 70eV, Positive	splash10-0zfr-6209500000-dbca80cee2472bb15185	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukoenine B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukoenine B 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 - Mukoenine B 10V, Positive-QTOF	splash10-0002-0119000000-4579a576585bbea5aacd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Positive-QTOF	splash10-00di-6493000000-82fcd63fdb358d2d1ba7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Positive-QTOF	splash10-066r-9110000000-2a906efcb88b1f62ff6b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Negative-QTOF	splash10-0002-0009000000-dbe457a8c18fa7e05fbc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Negative-QTOF	splash10-0002-0009000000-4eb9444d8dc622e69b25	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Negative-QTOF	splash10-00lr-1935000000-aa133de81be827d4d854	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Negative-QTOF	splash10-0002-0009000000-05ac4a26ff2e3947323e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Negative-QTOF	splash10-0002-0109000000-b088cf9d0d480e4d46ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Negative-QTOF	splash10-00te-2490000000-d974cb729bc6b441979e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 10V, Positive-QTOF	splash10-0002-0009000000-0e8db80bb5d6ba34ba8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 20V, Positive-QTOF	splash10-0532-6169000000-d6caeed3a518d0b3562e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukoenine B 40V, Positive-QTOF	splash10-05gi-5490000000-9c8956a5bb4936d631e5	2021-09-23	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

FDB020604

KNApSAcK ID

C00026903

Chemspider ID

30777510

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752937

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

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

Showing metabocard for Mukoenine B (HMDB0040788)

MOL for HMDB0040788 (Mukoenine B)

3D MOL for HMDB0040788 (Mukoenine B)

3D SDF for HMDB0040788 (Mukoenine B)

3D-SDF for HMDB0040788 (Mukoenine B)

PDB for HMDB0040788 (Mukoenine B)

3D PDB for HMDB0040788 (Mukoenine B)

SMILES for HMDB0040788 (Mukoenine B)

INCHI for HMDB0040788 (Mukoenine B)

Structure for HMDB0040788 (Mukoenine B)

3D Structure for HMDB0040788 (Mukoenine B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra