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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:33 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030226

Secondary Accession Numbers

HMDB30226

Metabolite Identification

Common Name

Mahanimbinine

Description

Mahanimbinine 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. Based on a literature review very few articles have been published on Mahanimbinine.

Structure

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


  Mrv0541 05061305052D          

 26 29  0  0  0  0            999 V2000
    2.6777    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0030226
     RDKit          3D
Mahanimbinine
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.3469   -3.2575    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.9393    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.9020    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.6613   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.4717   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.5348   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.0899   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    1.7789   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    1.0762   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.3071   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.0197   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.2823   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.4031    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.8191    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -0.8939    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.1949    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    0.1545    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.0186   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    1.1990   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    1.1337   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.0424   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470   -0.0843    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.1875   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2380   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.4870    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.5836    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -3.1551    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -3.7325   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.9614    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.8210    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.5375   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    2.8711   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6223   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -0.8200   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -2.0958   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.4543    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.1963    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.2952    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.0692   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.9230   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    1.3299    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    2.1560   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    1.1783   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.0593   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.6682    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.9563    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.4732    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    0.5036   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801    0.9218   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7880   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -1.9220   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    2.4391    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5407    0.0929 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  2  0
 14  2  1  0
 12  4  1  0
 26 13  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END


  Mrv0541 05061305052D          

 26 29  0  0  0  0            999 V2000
    2.6777    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 15  1  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030226

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3

> <INCHI_KEY>
ZMSFODUWJLWJOE-UHFFFAOYSA-N

> <FORMULA>
C23H27NO2

> <MOLECULAR_WEIGHT>
349.466

> <EXACT_MASS>
349.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49943870012939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3,5-dimethyl-3H,11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.177063282000001

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307050726832

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.84921498042537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2543760008037714

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
107.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030226
     RDKit          3D
Mahanimbinine
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.3469   -3.2575    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.9393    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.9020    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.6613   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.4717   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.5348   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.0899   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    1.7789   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    1.0762   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.3071   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.0197   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.2823   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.4031    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.8191    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -0.8939    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.1949    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    0.1545    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.0186   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    1.1990   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    1.1337   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.0424   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470   -0.0843    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.1875   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2380   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.4870    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.5836    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -3.1551    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -3.7325   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.9614    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.8210    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.5375   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    2.8711   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6223   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -0.8200   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -2.0958   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.4543    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.1963    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.2952    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.0692   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.9230   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    1.3299    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    2.1560   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    1.1783   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.0593   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.6682    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.9563    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.4732    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    0.5036   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801    0.9218   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7880   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -1.9220   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    2.4391    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5407    0.0929 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  2  0
 14  2  1  0
 12  4  1  0
 26 13  1  0
 12  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  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       4.998   4.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.204   1.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.285   0.608   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.229  -0.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.071   1.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.144   0.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.133   1.471   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.702   2.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.849  -0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.694  -0.606   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.254   2.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.342   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.156  -0.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.228   3.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.691   3.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.407   1.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.539   0.682   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.921   1.881   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.480  -0.063   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.076   0.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.846   2.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.729   2.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.464   0.858   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.039  -0.607   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -3.172   3.558   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.308   2.146   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7   11   12                                                       
CONECT    8    5   16                                                       
CONECT    9    6   19                                                       
CONECT   10   13   17                                                       
CONECT   11    7   22                                                       
CONECT   12    7   23                                                       
CONECT   13   10   23                                                       
CONECT   14   15   18                                                       
CONECT   15    1   14   21                                                  
CONECT   16    8   18   19                                                  
CONECT   17   10   20   21                                                  
CONECT   18   14   16   20                                                  
CONECT   19    9   16   24                                                  
CONECT   20   17   18   24                                                  
CONECT   21   15   17   26                                                  
CONECT   22    2    3   11   25                                             
CONECT   23    4   12   13   26                                             
CONECT   24   19   20                                                       
CONECT   25   22                                                            
CONECT   26   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0030226
HETATM    1  C1  UNL     1       1.347  -3.257   0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.012  -1.939   0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.363  -1.902   0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.927  -0.661  -0.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.142   0.472  -0.025  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.925   1.535  -0.271  1.00  0.00           N  
HETATM    7  C6  UNL     1       5.201   1.090  -0.470  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.360   1.779  -0.752  1.00  0.00           C  
HETATM    9  C8  UNL     1       7.534   1.076  -0.907  1.00  0.00           C  
HETATM   10  C9  UNL     1       7.554  -0.307  -0.783  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.407  -1.020  -0.501  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.232  -0.282  -0.348  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.768   0.403   0.240  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.196  -0.819   0.462  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.146  -0.894   0.723  1.00  0.00           O  
HETATM   16  C14 UNL     1      -1.041   0.195   0.750  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.703   0.154   2.117  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.133   0.019  -0.295  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.063   1.199  -0.220  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.207   1.134  -1.207  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.103  -0.042  -1.059  1.00  0.00           C  
HETATM   22  C20 UNL     1      -5.747  -0.084   0.313  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.272   0.188  -2.036  1.00  0.00           C  
HETATM   24  O2  UNL     1      -4.533  -1.238  -1.445  1.00  0.00           O  
HETATM   25  C22 UNL     1      -0.366   1.487   0.510  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.947   1.584   0.270  1.00  0.00           C  
HETATM   27  H1  UNL     1       0.386  -3.155   1.167  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.137  -3.733  -0.341  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.039  -3.961   1.176  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.959  -2.821   0.127  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.635   2.538  -0.309  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.349   2.871  -0.851  1.00  0.00           H  
HETATM   33  H7  UNL     1       8.444   1.622  -1.129  1.00  0.00           H  
HETATM   34  H8  UNL     1       8.492  -0.820  -0.911  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.383  -2.096  -0.396  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.123  -0.454   2.842  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.718   1.196   2.535  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.714  -0.295   2.075  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.638  -0.069  -1.282  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.707  -0.923  -0.079  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.473   1.330   0.798  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.526   2.156  -0.497  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.825   1.178  -2.246  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.800   2.059  -1.058  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.079  -0.668   0.975  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.759   0.956   0.707  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.768  -0.473   0.242  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.901   0.504  -3.020  1.00  0.00           H  
HETATM   49  H23 UNL     1      -6.980   0.922  -1.639  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.791  -0.788  -2.139  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.179  -1.922  -1.695  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.875   2.439   0.521  1.00  0.00           H  
HETATM   53  H27 UNL     1       1.429   2.541   0.093  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   14
CONECT    3    4   30
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7   31
CONECT    7    8    8   12
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16
CONECT   16   17   18   25
CONECT   17   36   37   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   22   23   24
CONECT   22   45   46   47
CONECT   23   48   49   50
CONECT   24   51
CONECT   25   26   26   52
CONECT   26   53
END

HMDB0030226
     RDKit          3D
Mahanimbinine
 53 56  0  0  0  0  0  0  0  0999 V2000
    1.3469   -3.2575    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -1.9393    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -1.9020    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.6613   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    0.4717   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255    1.5348   -0.2709 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    1.0899   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    1.7789   -0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336    1.0762   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5544   -0.3071   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072   -1.0197   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -0.2823   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    0.4031    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -0.8191    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -0.8939    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.1949    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    0.1545    2.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    0.0186   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632    1.1990   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067    1.1337   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -0.0424   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7470   -0.0843    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725    0.1875   -2.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2380   -1.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662    1.4870    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    1.5836    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858   -3.1551    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1370   -3.7325   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -3.9614    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -2.8210    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.5375   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    2.8711   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    1.6223   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920   -0.8200   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830   -2.0958   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.4543    2.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    1.1963    2.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -0.2952    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.0692   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.9230   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    1.3299    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    2.1560   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    1.1783   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    2.0593   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -0.6682    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7590    0.9563    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676   -0.4732    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007    0.5036   -3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9801    0.9218   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7907   -0.7880   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1786   -1.9220   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    2.4391    0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5407    0.0929 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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 16 25  1  0
 25 26  2  0
 14  2  1  0
 12  4  1  0
 26 13  1  0
 12  7  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₇NO₂

Average Molecular Weight

349.466

Monoisotopic Molecular Weight

349.204179113

IUPAC Name

5-{3,5-dimethyl-3H,11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

Traditional Name

5-{3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

CAS Registry Number

30048-24-9

SMILES

CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1

InChI Identifier

InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3

InChI Key

ZMSFODUWJLWJOE-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
Benzopyran
1-benzopyran
Indole
Alkyl aryl ether
Benzenoid
Pyrrole
Tertiary alcohol
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
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: HMDB0030226)

Cellular substructure

Membrane (HMDB: HMDB0030226)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030226)

Source

Endogenous

Endogenous (HMDB: HMDB0030226)

Plant

Plant (HMDB: HMDB0030226)

Exogenous

Food

Food (HMDB: HMDB0030226)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	179 °C	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	0.0001 g/L	ALOGPS
logP	5.58	ALOGPS
logP	5.18	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	45.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.62 m³·mol⁻¹	ChemAxon
Polarizability	41.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.238	31661259
DarkChem	[M-H]-	182.839	31661259
DeepCCS	[M+H]+	183.778	30932474
DeepCCS	[M-H]-	181.42	30932474
DeepCCS	[M-2H]-	215.302	30932474
DeepCCS	[M+Na]+	190.545	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.7	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.5	32859911
AllCCS	[M-H]-	194.4	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mahanimbinine	CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1	4128.6	Standard polar	33892256
Mahanimbinine	CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1	3124.6	Standard non polar	33892256
Mahanimbinine	CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1	3035.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mahanimbinine,1TMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C2=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C)C=C2	3253.4	Semi standard non polar	33892256
Mahanimbinine,1TMS,isomer #2	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O)C=C3)N([Si](C)(C)C)C1=CC=CC=C21	3150.1	Semi standard non polar	33892256
Mahanimbinine,2TMS,isomer #1	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C)C=C3)N([Si](C)(C)C)C1=CC=CC=C21	3214.5	Semi standard non polar	33892256
Mahanimbinine,2TMS,isomer #1	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C)C=C3)N([Si](C)(C)C)C1=CC=CC=C21	2892.6	Standard non polar	33892256
Mahanimbinine,1TBDMS,isomer #1	CC1=CC2=C([NH]C3=CC=CC=C32)C2=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C=C2	3452.0	Semi standard non polar	33892256
Mahanimbinine,1TBDMS,isomer #2	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3287.3	Semi standard non polar	33892256
Mahanimbinine,2TBDMS,isomer #1	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3526.9	Semi standard non polar	33892256
Mahanimbinine,2TBDMS,isomer #1	CC1=CC2=C(C3=C1OC(C)(CCCC(C)(C)O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3299.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mahanimbinine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-9345000000-19a7d7a630505f44552a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mahanimbinine GC-MS (1 TMS) - 70eV, Positive	splash10-0ac0-6930500000-6c57946d446821c6a66d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mahanimbinine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mahanimbinine 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 - Mahanimbinine 10V, Positive-QTOF	splash10-001i-1039000000-9101c02f6223d270a993	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 20V, Positive-QTOF	splash10-03e9-2193000000-2b04f17adaffe46f65b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 40V, Positive-QTOF	splash10-067i-5960000000-f43a3750776dc9da2f67	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 10V, Negative-QTOF	splash10-0002-0119000000-006753a4929871f56b2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 20V, Negative-QTOF	splash10-0002-0249000000-c46ffccbe2c680b8bcb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 40V, Negative-QTOF	splash10-004i-0911000000-4271cc907996b0f9a71d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 10V, Positive-QTOF	splash10-0f89-0009000000-2467d8430ba4020690ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 20V, Positive-QTOF	splash10-0w30-2079000000-e187b110ec604404481d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 40V, Positive-QTOF	splash10-05fs-3390000000-1f01243caf70afb8b6a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 10V, Negative-QTOF	splash10-0002-0009000000-ac87871f85b910842b35	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 20V, Negative-QTOF	splash10-0002-0009000000-31240f282a91da7b2381	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mahanimbinine 40V, Negative-QTOF	splash10-0002-0193000000-c1f9137d8826abc6cafb	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

FDB002045

KNApSAcK ID

C00051438

Chemspider ID

35013164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750980

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 Mahanimbinine (HMDB0030226)

MOL for HMDB0030226 (Mahanimbinine)

3D MOL for HMDB0030226 (Mahanimbinine)

3D SDF for HMDB0030226 (Mahanimbinine)

3D-SDF for HMDB0030226 (Mahanimbinine)

PDB for HMDB0030226 (Mahanimbinine)

3D PDB for HMDB0030226 (Mahanimbinine)

SMILES for HMDB0030226 (Mahanimbinine)

INCHI for HMDB0030226 (Mahanimbinine)

Structure for HMDB0030226 (Mahanimbinine)

3D Structure for HMDB0030226 (Mahanimbinine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra