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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:11:07 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038837

Secondary Accession Numbers

HMDB38837

Metabolite Identification

Common Name

(R)-Mahanine

Description

(R)-Mahanine, also known as bisisomahanine, 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 (R)-Mahanine has been detected, but not quantified in, herbs and spices. This could make (R)-mahanine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Mahanine.

Structure

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


  Mrv0541 05061310412D          

 26 29  0  0  0  0            999 V2000
   -1.0828    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.5288    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
   -0.0710    0.7878    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
    6.4665    0.8585    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
    2.5144   -0.3244    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
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.1563    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
    6.5058    0.0344    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
    1.3198    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
    7.2390   -0.3437    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  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

HMDB0038837
     RDKit          3D
(R)-Mahanine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.1944   -0.4881   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    0.7926   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4851    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    1.2750   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.5804   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.2048    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5054   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -1.7336   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3370   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.5630   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.0218   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.8324    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.3941    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.2708    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.1384    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.3260    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.2456   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.9763   -1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.9136   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.4633   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667    1.2195   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    1.7786   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.4063    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.1475    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    0.1040    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0591    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -0.7892   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -0.2952   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -1.2447   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    1.1942    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1248    1.2512    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.5787    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.1994    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.2959   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.3060   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.0553    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.5289    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.5746   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.4470   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -2.0790   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.8153   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.1940   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.2501    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -2.3866    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.7971    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -1.5669    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.5048   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    2.0985   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843    1.2428   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    0.2013    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -0.7939    1.7423 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 12 26  1  0
 26  7  1  0
 17 11  1  0
 25 19  1  0
 25 16  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
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv0541 05061310412D          

 26 29  0  0  0  0            999 V2000
   -1.0828    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777    2.5288    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
   -0.0710    0.7878    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
    6.4665    0.8585    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
    2.5144   -0.3244    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
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    2.1563    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
    6.5058    0.0344    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
    1.3198    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
    7.2390   -0.3437    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  1  0  0  0  0
  8  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038837

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3

> <INCHI_KEY>
DWMBXHWBPZZCTN-UHFFFAOYSA-N

> <FORMULA>
C23H25NO2

> <MOLECULAR_WEIGHT>
347.4501

> <EXACT_MASS>
347.188529049

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2509220075533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
5.9390331640000005

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.502762017894955

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.771592594962538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.920524559486041

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
108.6133

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038837
     RDKit          3D
(R)-Mahanine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.1944   -0.4881   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    0.7926   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4851    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    1.2750   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.5804   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.2048    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5054   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -1.7336   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3370   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.5630   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.0218   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.8324    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.3941    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.2708    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.1384    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.3260    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.2456   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.9763   -1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.9136   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.4633   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667    1.2195   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    1.7786   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.4063    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.1475    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    0.1040    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0591    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -0.7892   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -0.2952   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -1.2447   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    1.1942    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1248    1.2512    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.5787    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.1994    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.2959   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.3060   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.0553    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.5289    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.5746   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.4470   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -2.0790   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.8153   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.1940   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.2501    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -2.3866    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.7971    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -1.5669    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.5048   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    2.0985   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843    1.2428   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    0.2013    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -0.7939    1.7423 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 12 26  1  0
 26  7  1  0
 17 11  1  0
 25 19  1  0
 25 16  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
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 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      -2.021   5.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.575   4.468   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.998   4.720   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      -0.133   1.471   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.254   2.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.071   1.603   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       4.694  -0.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.342   1.914   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.156  -0.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.228   3.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.849  -0.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.900   4.025   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      12.144   0.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.407   1.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.539   0.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.921   1.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.480  -0.063   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.076   0.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.846   2.057   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      13.513  -0.642   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   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   23                                                            
CONECT    5    6   10                                                       
CONECT    6    5   14                                                       
CONECT    7    8   16                                                       
CONECT    8    7   17                                                       
CONECT    9   11   18                                                       
CONECT   10    5   23                                                       
CONECT   11    9   23                                                       
CONECT   12   15   19                                                       
CONECT   13   16   20                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3   12   22                                                  
CONECT   16    7   13   25                                                  
CONECT   17    8   19   20                                                  
CONECT   18    9   21   22                                                  
CONECT   19   12   17   21                                                  
CONECT   20   13   17   24                                                  
CONECT   21   18   19   24                                                  
CONECT   22   15   18   26                                                  
CONECT   23    4   10   11   26                                             
CONECT   24   20   21                                                       
CONECT   25   16                                                            
CONECT   26   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0038837
HETATM    1  C1  UNL     1      -6.194  -0.488  -0.853  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.015   0.793  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.161   1.485   0.526  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.782   1.275  -0.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.606   0.580  -0.637  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.583   0.205   0.396  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.429  -0.505  -0.310  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.105  -1.734  -0.969  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.814   0.337  -1.330  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.485   0.563  -1.352  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.357  -0.022  -0.357  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.798  -0.832   0.627  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.642  -1.394   1.585  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.044  -2.271   2.651  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.992  -1.138   1.538  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.518  -0.326   0.544  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.718   0.246  -0.418  1.00  0.00           C  
HETATM   18  N1  UNL     1       3.485   0.976  -1.245  1.00  0.00           N  
HETATM   19  C18 UNL     1       4.774   0.914  -0.870  1.00  0.00           C  
HETATM   20  C19 UNL     1       5.953   1.463  -1.358  1.00  0.00           C  
HETATM   21  C20 UNL     1       7.167   1.219  -0.752  1.00  0.00           C  
HETATM   22  O1  UNL     1       8.355   1.779  -1.251  1.00  0.00           O  
HETATM   23  C21 UNL     1       7.169   0.406   0.361  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.008  -0.147   0.858  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.804   0.104   0.244  1.00  0.00           C  
HETATM   26  O2  UNL     1      -0.555  -1.059   0.634  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.261  -0.789  -0.887  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.877  -0.295  -1.899  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.567  -1.245  -0.367  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.195   1.194   1.592  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.125   1.251   0.032  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.019   2.579   0.442  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.643   2.199   0.536  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.203   1.296  -1.396  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.957  -0.306  -1.198  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.242   1.055   0.984  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.027  -0.529   1.090  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.372  -2.575  -1.018  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.448  -1.447  -1.961  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.931  -2.079  -0.321  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.419   0.815  -2.132  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.947   1.194  -2.114  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.803  -3.250   2.157  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.728  -2.387   3.494  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.068  -1.797   2.923  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.658  -1.567   2.274  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.128   1.505  -2.049  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.933   2.099  -2.232  1.00  0.00           H  
HETATM   49  H23 UNL     1       8.884   1.243  -1.955  1.00  0.00           H  
HETATM   50  H24 UNL     1       8.108   0.201   0.852  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.003  -0.794   1.742  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   26
CONECT    8   38   39   40
CONECT    9   10   10   41
CONECT   10   11   42
CONECT   11   12   12   17
CONECT   12   13   26
CONECT   13   14   15   15
CONECT   14   43   44   45
CONECT   15   16   46
CONECT   16   17   17   25
CONECT   17   18
CONECT   18   19   47
CONECT   19   20   20   25
CONECT   20   21   48
CONECT   21   22   23   23
CONECT   22   49
CONECT   23   24   50
CONECT   24   25   25   51
END

HMDB0038837
     RDKit          3D
(R)-Mahanine
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.1944   -0.4881   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0150    0.7926   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1614    1.4851    0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822    1.2750   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    0.5804   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.2048    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.5054   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051   -1.7336   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    0.3370   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    0.5630   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.0218   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.8324    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -1.3941    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -2.2708    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.1384    1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180   -0.3260    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183    0.2456   -0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    0.9763   -1.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745    0.9136   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    1.4633   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1667    1.2195   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    1.7786   -1.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.4063    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076   -0.1475    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    0.1040    0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5547   -1.0591    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2608   -0.7892   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -0.2952   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668   -1.2447   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1949    1.1942    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1248    1.2512    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0189    2.5787    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    2.1994    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034    1.2959   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -0.3060   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.0553    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.5289    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.5746   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -1.4470   -1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -2.0790   -0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    0.8153   -2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470    1.1940   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.2501    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -2.3866    3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -1.7971    2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578   -1.5669    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    1.5048   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    2.0985   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843    1.2428   -1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    0.2013    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -0.7939    1.7423 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 12 26  1  0
 26  7  1  0
 17 11  1  0
 25 19  1  0
 25 16  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
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bisisomahanine	HMDB
Isomahanine	HMDB
Mahanine	HMDB

Chemical Formula

C₂₃H₂₅NO₂

Average Molecular Weight

347.4501

Monoisotopic Molecular Weight

347.188529049

IUPAC Name

3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol

Traditional Name

3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-9-ol

CAS Registry Number

28360-49-8

SMILES

CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1

InChI Identifier

InChI=1S/C23H25NO2/c1-14(2)6-5-10-23(4)11-9-18-21-19(12-15(3)22(18)26-23)17-8-7-16(25)13-20(17)24-21/h6-9,11-13,24-25H,5,10H2,1-4H3

InChI Key

DWMBXHWBPZZCTN-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
Hydroxyindole
Indole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Oxacycle
Azacycle
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen 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: HMDB0038837)
Cell membrane (HMDB: HMDB0038837)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038837)

Source

Exogenous

Exogenous (HMDB: HMDB0038837)

Food

Food (HMDB: HMDB0038837)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0038837)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038837)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	98 - 100 °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	0.00023 g/L	ALOGPS
logP	5.88	ALOGPS
logP	5.94	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	-4.9	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	3	ChemAxon
Refractivity	108.61 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	188.916	31661259
DarkChem	[M-H]-	185.25	31661259
DeepCCS	[M+H]+	193.8	30932474
DeepCCS	[M-H]-	191.442	30932474
DeepCCS	[M-2H]-	225.52	30932474
DeepCCS	[M+Na]+	200.811	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.0	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.9	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.2	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. Predicted by Afia on May 17, 2022.	8.18 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1908 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2780.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	348.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	202.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	885.3 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	630.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1461.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	633.4 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	1500.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	600.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	311.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	261.4 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Mahanine	CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1	4227.0	Standard polar	33892256
(R)-Mahanine	CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1	3301.9	Standard non polar	33892256
(R)-Mahanine	CC(C)=CCCC1(C)OC2=C(C)C=C3C(NC4=C3C=CC(O)=C4)=C2C=C1	3196.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Mahanine,1TMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2[NH]C2=CC(O[Si](C)(C)C)=CC=C21	3356.7	Semi standard non polar	33892256
(R)-Mahanine,1TMS,isomer #2	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C)C2=CC(O)=CC=C12	3322.2	Semi standard non polar	33892256
(R)-Mahanine,2TMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C12	3283.7	Semi standard non polar	33892256
(R)-Mahanine,2TMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C12	2973.5	Standard non polar	33892256
(R)-Mahanine,1TBDMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2[NH]C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C21	3550.2	Semi standard non polar	33892256
(R)-Mahanine,1TBDMS,isomer #2	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C12	3426.0	Semi standard non polar	33892256
(R)-Mahanine,2TBDMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	3607.2	Semi standard non polar	33892256
(R)-Mahanine,2TBDMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(O1)C(C)=CC1=C2N([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C12	3378.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Mahanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9214000000-ecc7459fbb6a3333440e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Mahanine GC-MS (1 TMS) - 70eV, Positive	splash10-1000-9013500000-01844e4a39d1dde8fb51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Mahanine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Mahanine LC-ESI-qTof , Positive-QTOF	splash10-0292-0900000000-c425a61748288dae7b6d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (R)-Mahanine , positive-QTOF	splash10-03di-0390000000-7c424603fbb8bdf39130	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Positive-QTOF	splash10-0002-1029000000-0a3f7a9ac2a57ed10508	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Positive-QTOF	splash10-00os-2192000000-4b3971b7141d322c1f7b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Positive-QTOF	splash10-0gi1-9870000000-4f0599983bcfb7f4d3eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Positive-QTOF	splash10-0002-1029000000-0a3f7a9ac2a57ed10508	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Positive-QTOF	splash10-00os-2192000000-4b3971b7141d322c1f7b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Positive-QTOF	splash10-0gi1-9870000000-4f0599983bcfb7f4d3eb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Negative-QTOF	splash10-0002-0019000000-01a730bb3eaf3d673222	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Negative-QTOF	splash10-0002-0149000000-185dc3c50e9455fcfab7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Negative-QTOF	splash10-01ox-0941000000-4d5d8776720ac4a699fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Negative-QTOF	splash10-0002-0019000000-01a730bb3eaf3d673222	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Negative-QTOF	splash10-0002-0149000000-185dc3c50e9455fcfab7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Negative-QTOF	splash10-01ox-0941000000-4d5d8776720ac4a699fe	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Negative-QTOF	splash10-0002-0009000000-05ac4a26ff2e3947323e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Negative-QTOF	splash10-0002-0019000000-e07f91ad80401d55ea3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Negative-QTOF	splash10-01q9-1093000000-b71579fae19e6ca8719d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 10V, Positive-QTOF	splash10-0002-0059000000-1b6cda55ddf10624b133	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 20V, Positive-QTOF	splash10-002b-0096000000-69ec1ad6551bafc2f693	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Mahanine 40V, Positive-QTOF	splash10-07bu-4190000000-de7ae130401929caab49	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

FDB018272

KNApSAcK ID

Not Available

Chemspider ID

332794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

375151

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 (R)-Mahanine (HMDB0038837)

MOL for HMDB0038837 ((R)-Mahanine)

3D MOL for HMDB0038837 ((R)-Mahanine)

3D SDF for HMDB0038837 ((R)-Mahanine)

3D-SDF for HMDB0038837 ((R)-Mahanine)

PDB for HMDB0038837 ((R)-Mahanine)

3D PDB for HMDB0038837 ((R)-Mahanine)

SMILES for HMDB0038837 ((R)-Mahanine)

INCHI for HMDB0038837 ((R)-Mahanine)

Structure for HMDB0038837 ((R)-Mahanine)

3D Structure for HMDB0038837 ((R)-Mahanine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra