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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:31 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030221

Secondary Accession Numbers

HMDB30221

Metabolite Identification

Common Name

Bicyclomahanimbicine

Description

Bicyclomahanimbicine 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. Bicyclomahanimbicine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, bicyclomahanimbicine has been detected, but not quantified in, herbs and spices. This could make bicyclomahanimbicine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061305052D          

 25 30  0  0  0  0            999 V2000
    6.7439   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
M  END

HMDB0030221
     RDKit          3D
Bicyclomahanimbicine
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.6730    0.7890    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.2265    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.9500    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4555    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -0.7939    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.0573    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.1176   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.0024   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.1045   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    2.0563   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.8842   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8098   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.3843    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.8821    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.2578   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    0.4766   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.3000   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.1885   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0865   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -1.0381   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.8726   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.0157   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.8567    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -2.0509    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    0.4267    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548    1.2688    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770   -0.0296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5196    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.4772    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -2.3780    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.9015    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    2.9262   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.6095   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.8010   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.3163   -3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.2731   -3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.2837   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.9635   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.7099   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -0.2851   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.4060    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -2.0546   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -1.7259   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.0451   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.7207    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -2.8905    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.3480    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    1.1521    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.2484    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.9113    1.7532 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
 12 13  1  0
 13 14  2  0
  9 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 13  5  1  0
 23 20  1  0
 12  7  1  0
 22  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END


  Mrv0541 05061305052D          

 25 30  0  0  0  0            999 V2000
    6.7439   -1.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    0.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752   -1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 20  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030221

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3

> <INCHI_KEY>
YNDNDGLKKJXJED-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.4507

> <EXACT_MASS>
331.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46824857622477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.304823837333334

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.061232969148218

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888392407146826

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
100.85529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030221
     RDKit          3D
Bicyclomahanimbicine
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.6730    0.7890    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.2265    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.9500    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4555    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -0.7939    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.0573    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.1176   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.0024   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.1045   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    2.0563   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.8842   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8098   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.3843    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.8821    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.2578   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    0.4766   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.3000   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.1885   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0865   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -1.0381   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.8726   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.0157   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.8567    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -2.0509    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    0.4267    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548    1.2688    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770   -0.0296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5196    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.4772    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -2.3780    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.9015    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    2.9262   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.6095   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.8010   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.3163   -3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.2731   -3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.2837   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.9635   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.7099   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -0.2851   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.4060    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -2.0546   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -1.7259   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.0451   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.7207    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -2.8905    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.3480    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    1.1521    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.2484    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.9113    1.7532 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
 12 13  1  0
 13 14  2  0
  9 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 13  5  1  0
 23 20  1  0
 12  7  1  0
 22  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      12.589  -2.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.218   2.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.247   1.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.664  -3.412   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.024   0.097   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.644  -3.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.618   0.726   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.137  -4.116   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.080  -0.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.030  -1.632   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.935  -2.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.182  -1.435   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.122  -2.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.529  -1.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.399   0.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.371  -0.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.108  -2.970   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.586  -1.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.168  -0.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.583  -0.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.093  -1.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.861   1.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.484  -2.109   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.865   0.144   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.567  -3.265   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    7   12                                                       
CONECT    6    8   13                                                       
CONECT    7    5   16                                                       
CONECT    8    6   17                                                       
CONECT    9   10   15                                                       
CONECT   10    9   23                                                       
CONECT   11   12   14                                                       
CONECT   12    1    5   11                                                  
CONECT   13    6   14   21                                                  
CONECT   14   11   13   16                                                  
CONECT   15    9   19   22                                                  
CONECT   16    7   14   24                                                  
CONECT   17    8   18   25                                                  
CONECT   18   17   20   21                                                  
CONECT   19   15   20   23                                                  
CONECT   20   18   19   22                                                  
CONECT   21   13   18   24                                                  
CONECT   22    2    3   15   20                                             
CONECT   23    4   10   19   25                                             
CONECT   24   16   21                                                       
CONECT   25   17   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

COMPND    HMDB0030221
HETATM    1  C1  UNL     1       6.673   0.789   1.287  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.309   0.226   1.122  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.998  -0.950   1.765  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.728  -1.456   1.600  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.803  -0.794   0.811  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.526  -1.057   0.486  1.00  0.00           N  
HETATM    7  C6  UNL     1       1.006  -0.118  -0.326  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.249   0.002  -0.892  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.468   1.104  -1.692  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.481   2.056  -1.941  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.722   1.884  -1.347  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.005   0.810  -0.540  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.109   0.384   0.165  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.378   0.882   0.335  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.717   1.258  -2.277  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.816   0.477  -1.933  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.654   0.300  -3.208  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.712   1.188  -0.944  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.280   0.087  -0.113  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.305  -1.038  -0.102  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.520  -0.873  -1.410  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.272  -1.016  -0.629  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.046  -0.857   0.662  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.793  -2.051   1.580  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.845   0.427   1.390  1.00  0.00           C  
HETATM   26  H1  UNL     1       6.955   1.269   0.333  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.377  -0.030   1.551  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.692   1.520   2.141  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.728  -1.477   2.391  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.490  -2.378   2.106  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.018  -1.902   0.836  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.279   2.926  -2.585  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.503   2.610  -1.515  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.645   1.801  -0.158  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.038  -0.316  -3.887  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.938   1.273  -3.635  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.550  -0.284  -2.902  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.181   1.964  -0.361  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.550   1.710  -1.457  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.208  -0.285  -0.637  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.629   0.406   0.888  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.777  -2.055  -0.015  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.749  -1.726  -2.097  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.840  -2.045  -0.758  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.991  -1.721   2.283  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.404  -2.891   0.995  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.710  -2.348   2.111  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.231   1.152   0.779  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.203   0.248   2.303  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.752   0.911   1.753  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   14
CONECT    3    4   29
CONECT    4    5    5   30
CONECT    5    6   13
CONECT    6    7   31
CONECT    7    8    8   12
CONECT    8    9   22
CONECT    9   10   10   15
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13
CONECT   13   14   14
CONECT   14   34
CONECT   15   16
CONECT   16   17   18   21
CONECT   17   35   36   37
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   21   23   42
CONECT   21   22   43
CONECT   22   23   44
CONECT   23   24   25
CONECT   24   45   46   47
CONECT   25   48   49   50
END

HMDB0030221
     RDKit          3D
Bicyclomahanimbicine
 50 55  0  0  0  0  0  0  0  0999 V2000
    6.6730    0.7890    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.2265    1.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -0.9500    1.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -1.4555    1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -0.7939    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5265   -1.0573    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -0.1176   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    0.0024   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682    1.1045   -1.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    2.0563   -1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220    1.8842   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8098   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    0.3843    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.8821    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7169    1.2578   -2.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    0.4766   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    0.3000   -3.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116    1.1885   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    0.0865   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053   -1.0381   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.8726   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.0157   -0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.8567    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7931   -2.0509    1.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451    0.4267    1.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9548    1.2688    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3770   -0.0296    1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    1.5196    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7279   -1.4772    2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898   -2.3780    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184   -1.9015    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789    2.9262   -2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    2.6095   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    1.8010   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.3163   -3.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384    1.2731   -3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.2837   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    1.9635   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    1.7099   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -0.2851   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6287    0.4060    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7773   -2.0546   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -1.7259   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.0451   -0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -1.7207    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -2.8905    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -2.3480    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    1.1521    0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.2484    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    0.9113    1.7532 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
 12 13  1  0
 13 14  2  0
  9 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 13  5  1  0
 23 20  1  0
 12  7  1  0
 22  8  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
 10 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,2a,10,10C,11,11a,11b-Octahydro-2a,7,11,11-tetramethyl-3-oxa-10-azacyclobut[3,4]indeno[5,6-a]fluorene, 9ci	HMDB

Chemical Formula

C₂₃H₂₅NO

Average Molecular Weight

331.4507

Monoisotopic Molecular Weight

331.193614427

IUPAC Name

8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene

Traditional Name

8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5(10),6,8,12-hexaene

CAS Registry Number

28613-80-1

SMILES

CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1

InChI Identifier

InChI=1S/C23H25NO/c1-12-5-7-16-14(11-12)13-6-8-17-18(21(13)24-16)20-19-15(22(20,2)3)9-10-23(19,4)25-17/h5-8,11,15,19-20,24H,9-10H2,1-4H3

InChI Key

YNDNDGLKKJXJED-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
Chromane
Benzopyran
1-benzopyran
Indole
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Pyrrole
Ether
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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: HMDB0030221)

Cellular substructure

Membrane (HMDB: HMDB0030221)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030221)

Source

Endogenous

Endogenous (HMDB: HMDB0030221)

Plant

Plant (HMDB: HMDB0030221)

Exogenous

Food

Food (HMDB: HMDB0030221)

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	218 °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	2.1e-05 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.3	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	25.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	100.86 m³·mol⁻¹	ChemAxon
Polarizability	39.47 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.969	31661259
DarkChem	[M-H]-	176.536	31661259
DeepCCS	[M+H]+	194.263	30932474
DeepCCS	[M-H]-	191.905	30932474
DeepCCS	[M-2H]-	226.163	30932474
DeepCCS	[M+Na]+	201.411	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomahanimbicine	CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1	3761.6	Standard polar	33892256
Bicyclomahanimbicine	CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1	3024.9	Standard non polar	33892256
Bicyclomahanimbicine	CC1=CC2=C(NC3=C2C=CC2=C3C3C4C(CCC4(C)O2)C3(C)C)C=C1	3014.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomahanimbicine,1TMS,isomer #1	CC1=CC=C2C(=C1)C1=CC=C3OC4(C)CCC5C4C(C3=C1N2[Si](C)(C)C)C5(C)C	3129.8	Semi standard non polar	33892256
Bicyclomahanimbicine,1TMS,isomer #1	CC1=CC=C2C(=C1)C1=CC=C3OC4(C)CCC5C4C(C3=C1N2[Si](C)(C)C)C5(C)C	2851.7	Standard non polar	33892256
Bicyclomahanimbicine,1TBDMS,isomer #1	CC1=CC=C2C(=C1)C1=CC=C3OC4(C)CCC5C4C(C3=C1N2[Si](C)(C)C(C)(C)C)C5(C)C	3264.0	Semi standard non polar	33892256
Bicyclomahanimbicine,1TBDMS,isomer #1	CC1=CC=C2C(=C1)C1=CC=C3OC4(C)CCC5C4C(C3=C1N2[Si](C)(C)C(C)(C)C)C5(C)C	3074.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbicine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-2297000000-61f1682816d2f646cf98	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbicine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbicine 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 - Bicyclomahanimbicine 10V, Positive-QTOF	splash10-001i-0009000000-5a1ec8e3488e1eb4faf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 20V, Positive-QTOF	splash10-0f89-0609000000-e777afe4cf651bb0a649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 40V, Positive-QTOF	splash10-053r-2901000000-071d39c4b1daec07bb6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 10V, Negative-QTOF	splash10-001i-0109000000-72e6ece784edec2070a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 20V, Negative-QTOF	splash10-001i-0309000000-c8384654d12c5de6daa9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 40V, Negative-QTOF	splash10-0ufr-0944000000-0dbbadd30a36ace0c33b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 10V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 20V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 40V, Negative-QTOF	splash10-004i-0009000000-f617eed7f9a787405a5b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 10V, Positive-QTOF	splash10-001i-0009000000-35af93a389987bbaf8d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 20V, Positive-QTOF	splash10-001i-0409000000-8cc8e92dc851308da362	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbicine 40V, Positive-QTOF	splash10-0f89-1419000000-e63265b3c1f39dc1de05	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

FDB002040

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77994099

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 Bicyclomahanimbicine (HMDB0030221)

MOL for HMDB0030221 (Bicyclomahanimbicine)

3D MOL for HMDB0030221 (Bicyclomahanimbicine)

3D SDF for HMDB0030221 (Bicyclomahanimbicine)

3D-SDF for HMDB0030221 (Bicyclomahanimbicine)

PDB for HMDB0030221 (Bicyclomahanimbicine)

3D PDB for HMDB0030221 (Bicyclomahanimbicine)

SMILES for HMDB0030221 (Bicyclomahanimbicine)

INCHI for HMDB0030221 (Bicyclomahanimbicine)

Structure for HMDB0030221 (Bicyclomahanimbicine)

3D Structure for HMDB0030221 (Bicyclomahanimbicine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra