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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:32 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030222

Secondary Accession Numbers

HMDB30222

Metabolite Identification

Common Name

Bicyclomahanimbine

Description

Bicyclomahanimbine 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 a significant number of articles have been published on Bicyclomahanimbine.

Structure

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


  Mrv0541 05061305052D          

 25 30  0  0  0  0            999 V2000
    2.4919   -2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    0.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  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  8  2  0  0  0  0
 16 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  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 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END

HMDB0030222
     RDKit          3D
Bicyclomahanimbine
 50 55  0  0  0  0  0  0  0  0999 V2000
    0.6288    2.9440   -2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.7980   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.3125   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.2593   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.2925    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.2875    1.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.3716    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -2.1957    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -2.0360    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.0708   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.2494   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.4032   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    0.1708    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.2366   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.7034   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.5489    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    2.8866    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.2569   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.1489   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.6973    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4754    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.4139    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.3950    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.8189    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.4319   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    2.7398   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    3.0992   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.8450   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7305   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.9076    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.9734    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.7150    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.9753   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.5115   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    3.5931    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    3.2724    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.7694    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.3478   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.9973    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.7887   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.1102    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.1770    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.7847    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.8722    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -3.3246    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.8195    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -3.3550    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.3092   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.7042   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.4386   -1.5696 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 12  4  1  0
 22 13  1  0
 12  7  1  0
 23 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 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
    2.4919   -2.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -0.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207   -0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024   -1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858    0.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  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  8  2  0  0  0  0
 16 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  2  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 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23 10  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030222

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C

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

> <INCHI_KEY>
CUSONBTUCOAEMV-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.4507

> <EXACT_MASS>
331.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14287422701278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.304823837333334

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122967016038011

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8912175623885

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
100.85529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030222
     RDKit          3D
Bicyclomahanimbine
 50 55  0  0  0  0  0  0  0  0999 V2000
    0.6288    2.9440   -2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.7980   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.3125   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.2593   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.2925    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.2875    1.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.3716    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -2.1957    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -2.0360    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.0708   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.2494   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.4032   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    0.1708    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.2366   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.7034   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.5489    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    2.8866    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.2569   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.1489   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.6973    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4754    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.4139    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.3950    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.8189    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.4319   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    2.7398   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    3.0992   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.8450   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7305   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.9076    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.9734    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.7150    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.9753   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.5115   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    3.5931    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    3.2724    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.7694    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.3478   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.9973    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.7887   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.1102    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.1770    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.7847    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.8722    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -3.3246    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.8195    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -3.3550    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.3092   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.7042   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.4386   -1.5696 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 12  4  1  0
 22 13  1  0
 12  7  1  0
 23 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 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       4.652  -5.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.232   2.558   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.258   1.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.654  -3.411   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.192  -1.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.039   0.092   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.941  -2.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.635   0.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.077  -0.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.033  -1.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.643  -3.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.135  -4.098   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.537  -1.705   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.127  -2.323   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.404   0.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.385  -0.172   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.595  -1.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.168  -0.762   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.585  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.103  -1.173   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.111  -2.948   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.869   1.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.479  -2.111   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       6.880   0.156   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       2.557  -3.271   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   13                                                       
CONECT    8    6   16                                                       
CONECT    9   10   15                                                       
CONECT   10    9   23                                                       
CONECT   11   12   14                                                       
CONECT   12    1   11   21                                                  
CONECT   13    7   14   16                                                  
CONECT   14   11   13   20                                                  
CONECT   15    9   18   22                                                  
CONECT   16    8   13   24                                                  
CONECT   17   19   20   21                                                  
CONECT   18   15   19   23                                                  
CONECT   19   17   18   22                                                  
CONECT   20   14   17   24                                                  
CONECT   21   12   17   25                                                  
CONECT   22    2    3   15   19                                             
CONECT   23    4   10   18   25                                             
CONECT   24   16   20                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   60    0
END

COMPND    HMDB0030222
HETATM    1  C1  UNL     1       0.629   2.944  -2.298  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.912   1.798  -1.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.186   1.312  -1.289  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.456   0.259  -0.448  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.432  -0.292   0.296  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.980  -1.288   1.016  1.00  0.00           N  
HETATM    7  C6  UNL     1       3.315  -1.372   0.742  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.323  -2.196   1.194  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.609  -2.036   0.722  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.953  -1.071  -0.203  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.939  -0.249  -0.652  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.649  -0.403  -0.184  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.133   0.171   0.232  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.092   1.237  -0.632  1.00  0.00           C  
HETATM   15  O1  UNL     1      -1.394   1.703  -0.698  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.346   1.549   0.301  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.419   2.887   1.052  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.691   1.257  -0.370  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.047  -0.149  -0.011  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.013  -0.697   0.899  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.104   0.475   1.279  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.942  -0.414   1.018  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.845  -1.395   0.309  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.747  -2.819   0.866  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.728  -1.432  -1.178  1.00  0.00           C  
HETATM   26  H1  UNL     1       1.056   2.740  -3.309  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.477   3.099  -2.360  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.078   3.845  -1.826  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.016   1.730  -1.867  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.488  -1.908   1.680  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.107  -2.973   1.923  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.377  -2.715   1.110  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.975  -0.975  -0.552  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.195   0.512  -1.377  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.936   3.593   0.387  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.365   3.272   1.144  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.880   2.769   2.041  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.620   1.348  -1.473  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.425   1.997   0.030  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.269  -0.789  -0.888  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.018  -0.110   0.567  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.411  -1.177   1.821  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.231   0.785   2.340  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.588  -0.872   1.981  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.953  -3.325   0.242  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.465  -2.820   1.934  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.694  -3.355   0.661  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.673  -1.309  -1.537  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.394  -0.704  -1.686  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.042  -2.439  -1.570  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   14
CONECT    3    4   29
CONECT    4    5    5   12
CONECT    5    6   13
CONECT    6    7   30
CONECT    7    8    8   12
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   13   14   14   22
CONECT   14   15
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

HMDB0030222
     RDKit          3D
Bicyclomahanimbine
 50 55  0  0  0  0  0  0  0  0999 V2000
    0.6288    2.9440   -2.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124    1.7980   -1.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.3125   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    0.2593   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.2925    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.2875    1.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -1.3716    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3230   -2.1957    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6094   -2.0360    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -1.0708   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.2494   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.4032   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    0.1708    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    1.2366   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.7034   -0.6985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.5489    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    2.8866    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    1.2569   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.1489   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.6973    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1042    0.4754    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -0.4139    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -1.3950    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.8189    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -1.4319   -1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    2.7398   -3.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    3.0992   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    3.8450   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7305   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875   -1.9076    1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -2.9734    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -2.7150    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753   -0.9753   -0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    0.5115   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358    3.5931    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    3.2724    1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.7694    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.3478   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.9973    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -0.7887   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -0.1102    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4113   -1.1770    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    0.7847    2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.8722    1.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -3.3246    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647   -2.8195    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -3.3550    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -1.3092   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.7042   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -2.4386   -1.5696 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
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14  2  1  0
 21 16  1  0
 12  4  1  0
 22 13  1  0
 12  7  1  0
 23 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 10 33  1  0
 11 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,4,11,11-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

13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene

Traditional Name

13,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰.0¹⁹,²¹]henicosa-2(14),3(11),5,7,9,12-hexaene

CAS Registry Number

31077-94-8

SMILES

CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C

InChI Identifier

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

InChI Key

CUSONBTUCOAEMV-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

Cellular substructure

Membrane (HMDB: HMDB0030222)
Cell membrane (HMDB: HMDB0030222)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030222)

Source

Endogenous

Endogenous (HMDB: HMDB0030222)

Plant

Plant (HMDB: HMDB0030222)

Exogenous

Food

Food (HMDB: HMDB0030222)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030222)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °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	2.4e-05 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.3	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	15.12	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	39.14 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]+	177.115	31661259
DarkChem	[M-H]-	178.69	31661259
DeepCCS	[M-2H]-	213.302	30932474
DeepCCS	[M+Na]+	188.529	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	190.9	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.	6.08 minutes	32390414
Predicted by Siyang on May 30, 2022	21.9328 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.03 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2845.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	729.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	272.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	364.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	521.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1052.2 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	1009.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1727.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	727.5 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	2090.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	719.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	466.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	555.0 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomahanimbine	CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C	3614.9	Standard polar	33892256
Bicyclomahanimbine	CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C	3055.4	Standard non polar	33892256
Bicyclomahanimbine	CC1=CC2=C(NC3=CC=CC=C23)C2=C1OC1(C)CCC3C1C2C3(C)C	2980.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bicyclomahanimbine,1TMS,isomer #1	CC1=CC2=C(C3=C1OC1(C)CCC4C1C3C4(C)C)N([Si](C)(C)C)C1=CC=CC=C21	3144.9	Semi standard non polar	33892256
Bicyclomahanimbine,1TMS,isomer #1	CC1=CC2=C(C3=C1OC1(C)CCC4C1C3C4(C)C)N([Si](C)(C)C)C1=CC=CC=C21	2791.2	Standard non polar	33892256
Bicyclomahanimbine,1TBDMS,isomer #1	CC1=CC2=C(C3=C1OC1(C)CCC4C1C3C4(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3312.4	Semi standard non polar	33892256
Bicyclomahanimbine,1TBDMS,isomer #1	CC1=CC2=C(C3=C1OC1(C)CCC4C1C3C4(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C21	3009.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0296000000-b1dba52f01241e88021f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclomahanimbine 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 - Bicyclomahanimbine 10V, Positive-QTOF	splash10-001i-0009000000-0403eec6ca80f83bcfab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 20V, Positive-QTOF	splash10-0f89-0609000000-4213e3d590575ad089fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 40V, Positive-QTOF	splash10-053r-2900000000-1a8edd717756db42dabe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 10V, Negative-QTOF	splash10-001i-0109000000-42110e9936cda58954a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 20V, Negative-QTOF	splash10-001i-0309000000-ad3e72f5aac47de9e79b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 40V, Negative-QTOF	splash10-004u-0943000000-30b6bb4988fa181f4cfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 10V, Positive-QTOF	splash10-001i-0009000000-35af93a389987bbaf8d2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 20V, Positive-QTOF	splash10-001i-0109000000-9b22a1f6ce1100cadaae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 40V, Positive-QTOF	splash10-001i-2429000000-a5ce20455d8f35ccb976	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 10V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 20V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclomahanimbine 40V, Negative-QTOF	splash10-003r-0709000000-b9340ff6482212ccdf52	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

FDB002041

KNApSAcK ID

Not Available

Chemspider ID

4474705

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315364

PDB ID

Not Available

ChEBI ID

179460

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818091

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 Bicyclomahanimbine (HMDB0030222)

MOL for HMDB0030222 (Bicyclomahanimbine)

3D MOL for HMDB0030222 (Bicyclomahanimbine)

3D SDF for HMDB0030222 (Bicyclomahanimbine)

3D-SDF for HMDB0030222 (Bicyclomahanimbine)

PDB for HMDB0030222 (Bicyclomahanimbine)

3D PDB for HMDB0030222 (Bicyclomahanimbine)

SMILES for HMDB0030222 (Bicyclomahanimbine)

INCHI for HMDB0030222 (Bicyclomahanimbine)

Structure for HMDB0030222 (Bicyclomahanimbine)

3D Structure for HMDB0030222 (Bicyclomahanimbine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra