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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:33 UTC

Update Date

2022-03-07 02:52:28 UTC

HMDB ID

HMDB0030225

Secondary Accession Numbers

HMDB30225

Metabolite Identification

Common Name

(+)-Mahanimbicine

Description

(+)-Mahanimbicine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on (+)-Mahanimbicine.

Structure

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


  Mrv0541 05061305052D          

 25 28  0  0  0  0            999 V2000
    5.5153    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16  3  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 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END

HMDB0030225
     RDKit          3D
(+)-Mahanimbicine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.5657    1.5237    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423    0.1326    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.9631    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.1451    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.9237    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8644   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.3070   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.6266   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5063    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4643    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.2119    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0196   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.2220   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.2598   -2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0658   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.1748    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.3342    1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2035    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.2624    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.0784    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.1711   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.3680   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    0.2309   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.0482   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.0674   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    2.0017   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    2.1279    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    1.5469   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.9688    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612   -0.9146    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.9125   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.1658    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.9279    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.9089    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.9327   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.7954   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -1.4052   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -2.1654   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.2504    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.6943    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.6119    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.3681   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.4458   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.5266    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4586    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -0.1225    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -0.4159   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    0.3100   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    1.3786   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.4230   -2.0477 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25  7  1  0
 16 11  1  0
 24 18  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
M  END


  Mrv0541 05061305052D          

 25 28  0  0  0  0            999 V2000
    5.5153    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16  3  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 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030225

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3

> <INCHI_KEY>
YZBKHDJPIAYXQH-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.4507

> <EXACT_MASS>
331.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.42907873353613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.242598485666666

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.783464159606854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918219562937697

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
106.6324

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030225
     RDKit          3D
(+)-Mahanimbicine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.5657    1.5237    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423    0.1326    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.9631    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.1451    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.9237    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8644   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.3070   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.6266   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5063    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4643    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.2119    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0196   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.2220   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.2598   -2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0658   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.1748    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.3342    1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2035    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.2624    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.0784    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.1711   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.3680   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    0.2309   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.0482   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.0674   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    2.0017   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    2.1279    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    1.5469   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.9688    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612   -0.9146    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.9125   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.1658    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.9279    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.9089    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.9327   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.7954   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -1.4052   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -2.1654   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.2504    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.6943    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.6119    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.3681   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.4458   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.5266    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4586    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -0.1225    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -0.4159   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    0.3100   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    1.3786   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.4230   -2.0477 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25  7  1  0
 16 11  1  0
 24 18  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 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      10.295   6.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.528   4.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.921   6.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.216   3.654   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.578   5.187   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.699   6.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.699   3.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.783   6.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.403   2.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.755   7.062   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.752   3.111   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.103   5.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.289   3.199   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.257   6.025   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.174   5.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.625   5.319   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.476   5.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.907   4.399   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.961   5.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.034   3.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.599   5.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.631   4.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.982   4.575   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.594   3.109   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       3.137   5.862   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   23                                                            
CONECT    5    6   12                                                       
CONECT    6    5   15                                                       
CONECT    7    9   16                                                       
CONECT    8   10   17                                                       
CONECT    9    7   20                                                       
CONECT   10    8   21                                                       
CONECT   11   13   18                                                       
CONECT   12    5   23                                                       
CONECT   13   11   23                                                       
CONECT   14   16   19                                                       
CONECT   15    1    2    6                                                  
CONECT   16    3    7   14                                                  
CONECT   17    8   19   22                                                  
CONECT   18   11   21   22                                                  
CONECT   19   14   17   20                                                  
CONECT   20    9   19   24                                                  
CONECT   21   10   18   25                                                  
CONECT   22   17   18   24                                                  
CONECT   23    4   12   13   25                                             
CONECT   24   20   22                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0030225
HETATM    1  C1  UNL     1      -6.566   1.524   0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.142   0.133   0.298  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.120  -0.963   0.199  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.891  -0.145   0.654  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.888   0.924   0.763  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.777   0.864  -0.192  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.861  -0.307  -0.216  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.552  -1.627  -0.546  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.170  -0.506   1.088  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.124  -0.464   1.235  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.978  -0.212   0.092  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.395  -0.020  -1.141  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.237   0.222  -2.228  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.597   0.260  -2.038  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.170   0.066  -0.798  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.365  -0.175   0.294  1.00  0.00           C  
HETATM   17  N1  UNL     1       3.123  -0.334   1.396  1.00  0.00           N  
HETATM   18  C17 UNL     1       4.415  -0.203   1.053  1.00  0.00           C  
HETATM   19  C18 UNL     1       5.623  -0.262   1.733  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.817  -0.078   1.067  1.00  0.00           C  
HETATM   21  C20 UNL     1       6.855   0.171  -0.300  1.00  0.00           C  
HETATM   22  C21 UNL     1       8.142   0.368  -1.009  1.00  0.00           C  
HETATM   23  C22 UNL     1       5.674   0.231  -0.976  1.00  0.00           C  
HETATM   24  C23 UNL     1       4.474   0.048  -0.319  1.00  0.00           C  
HETATM   25  O1  UNL     1      -0.956  -0.067  -1.273  1.00  0.00           O  
HETATM   26  H1  UNL     1      -5.940   2.002  -0.795  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.422   2.128   0.915  1.00  0.00           H  
HETATM   28  H3  UNL     1      -7.638   1.547  -0.301  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.646  -1.969   0.178  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.761  -0.915   1.113  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.746  -0.912  -0.724  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.628  -1.166   0.887  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.554   0.928   1.838  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.428   1.909   0.565  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.196   0.933  -1.251  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.128   1.795  -0.156  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.462  -1.405  -1.104  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.847  -2.165  -1.262  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.672  -2.250   0.363  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.787  -0.694   1.944  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.617  -0.612   2.194  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.768   0.368  -3.172  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.268   0.446  -2.868  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.777  -0.527   2.357  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.589  -0.459   2.806  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.765  -0.122   1.588  1.00  0.00           H  
HETATM   47  H22 UNL     1       8.868  -0.416  -0.708  1.00  0.00           H  
HETATM   48  H23 UNL     1       7.961   0.310  -2.102  1.00  0.00           H  
HETATM   49  H24 UNL     1       8.540   1.379  -0.774  1.00  0.00           H  
HETATM   50  H25 UNL     1       5.636   0.423  -2.048  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    9   25
CONECT    8   37   38   39
CONECT    9   10   10   40
CONECT   10   11   41
CONECT   11   12   12   16
CONECT   12   13   25
CONECT   13   14   14   42
CONECT   14   15   43
CONECT   15   16   16   24
CONECT   16   17
CONECT   17   18   44
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47   48   49
CONECT   23   24   24   50
END

HMDB0030225
     RDKit          3D
(+)-Mahanimbicine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -6.5657    1.5237    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1423    0.1326    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1202   -0.9631    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.1451    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8877    0.9237    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.8644   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.3070   -0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524   -1.6266   -0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.5063    1.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241   -0.4643    1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.2119    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -0.0196   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373    0.2220   -2.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.2598   -2.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698    0.0658   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653   -0.1748    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1234   -0.3342    1.3964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2035    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.2624    1.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -0.0784    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.1711   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.3680   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6739    0.2309   -0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735    0.0482   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560   -0.0674   -1.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    2.0017   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4221    2.1279    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    1.5469   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6460   -1.9688    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612   -0.9146    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7461   -0.9125   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.1658    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.9279    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    1.9089    0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    0.9327   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276    1.7954   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -1.4052   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8469   -2.1654   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.2504    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -0.6943    1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.6119    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.3681   -3.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.4458   -2.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.5266    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.4586    2.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652   -0.1225    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8677   -0.4159   -0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    0.3100   -2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    1.3786   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    0.4230   -2.0477 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  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25  7  1  0
 16 11  1  0
 24 18  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₅NO

Average Molecular Weight

331.4507

Monoisotopic Molecular Weight

331.193614427

IUPAC Name

3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole

Traditional Name

3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole

CAS Registry Number

28305-77-3

SMILES

CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2

InChI Identifier

InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3

InChI Key

YZBKHDJPIAYXQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Benzopyran
1-benzopyran
Indole
Alkyl aryl ether
Benzenoid
Pyrrole
Heteroaromatic compound
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030225)
Cell membrane (HMDB: HMDB0030225)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030225)

Source

Endogenous

Endogenous (HMDB: HMDB0030225)

Plant

Plant (HMDB: HMDB0030225)

Exogenous

Food

Food (HMDB: HMDB0030225)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030225)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 °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	7.5e-05 g/L	ALOGPS
logP	6.36	ALOGPS
logP	6.24	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	14.78	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	3	ChemAxon
Refractivity	106.63 m³·mol⁻¹	ChemAxon
Polarizability	40.43 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	184.276	31661259
DarkChem	[M-H]-	181.882	31661259
DeepCCS	[M+H]+	188.393	30932474
DeepCCS	[M-H]-	186.035	30932474
DeepCCS	[M-2H]-	220.267	30932474
DeepCCS	[M+Na]+	196.237	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	183.2	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.	8.78 minutes	32390414
Predicted by Siyang on May 30, 2022	18.5804 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2863.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	503.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	251.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	901.3 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	713.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1678.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	724.2 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	1630.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	635.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	381.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	446.1 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
(+)-Mahanimbicine	CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2	3984.6	Standard polar	33892256
(+)-Mahanimbicine	CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2	3031.4	Standard non polar	33892256
(+)-Mahanimbicine	CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2	2948.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Mahanimbicine,1TMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C)C2=CC=C(C)C=C32)O1	3082.0	Semi standard non polar	33892256
(+)-Mahanimbicine,1TMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C)C2=CC=C(C)C=C32)O1	2810.9	Standard non polar	33892256
(+)-Mahanimbicine,1TBDMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(C)C=C32)O1	3151.1	Semi standard non polar	33892256
(+)-Mahanimbicine,1TBDMS,isomer #1	CC(C)=CCCC1(C)C=CC2=C(C=CC3=C2N([Si](C)(C)C(C)(C)C)C2=CC=C(C)C=C32)O1	3037.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Mahanimbicine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9244000000-616f3355817839ec6c85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Mahanimbicine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Mahanimbicine 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 - (+)-Mahanimbicine 10V, Positive-QTOF	splash10-001i-1059000000-c5f4b18de71696bfb4b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Positive-QTOF	splash10-03di-2192000000-e77a888f4b8b15295fe1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Positive-QTOF	splash10-100r-8960000000-5cca786bf9ea446ccd46	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Negative-QTOF	splash10-001i-0119000000-06cb4fee581c57fe7cb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Negative-QTOF	splash10-001i-0249000000-4da34ad697d09b5ff046	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Negative-QTOF	splash10-004i-0910000000-cc52314672bbc1da462b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Negative-QTOF	splash10-001i-0009000000-1e05108e34c227de397d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Negative-QTOF	splash10-0089-0289000000-7a504c40fa0147d96011	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Negative-QTOF	splash10-0fdk-0190000000-844133dc7403f30a21ea	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 10V, Positive-QTOF	splash10-003r-0097000000-2b02b1bfb01ee36c8a1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 20V, Positive-QTOF	splash10-03e9-0091000000-216a2458aa01414ded25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Mahanimbicine 40V, Positive-QTOF	splash10-00dj-2190000000-f16eddd042f0d5651b3a	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

FDB002044

KNApSAcK ID

Not Available

Chemspider ID

3287635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4072580

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 (+)-Mahanimbicine (HMDB0030225)

MOL for HMDB0030225 ((+)-Mahanimbicine)

3D MOL for HMDB0030225 ((+)-Mahanimbicine)

3D SDF for HMDB0030225 ((+)-Mahanimbicine)

3D-SDF for HMDB0030225 ((+)-Mahanimbicine)

PDB for HMDB0030225 ((+)-Mahanimbicine)

3D PDB for HMDB0030225 ((+)-Mahanimbicine)

SMILES for HMDB0030225 ((+)-Mahanimbicine)

INCHI for HMDB0030225 ((+)-Mahanimbicine)

Structure for HMDB0030225 ((+)-Mahanimbicine)

3D Structure for HMDB0030225 ((+)-Mahanimbicine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra