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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:53 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030281

Secondary Accession Numbers

HMDB30281

Metabolite Identification

Common Name

Calycanthidine

Description

Calycanthidine belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a significant number of articles have been published on Calycanthidine.

Structure

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


  Mrv0541 02241215182D          

 27 32  0  0  0  0            999 V2000
   -2.8613   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0030281
     RDKit          3D
Calycanthidine
 55 60  0  0  0  0  0  0  0  0999 V2000
   -3.2351   -1.9579    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.8025    1.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.1240    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.4103    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.0494    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.1810   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.5141   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.1189   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -1.6759   -1.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.0728   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.3248   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.6934    1.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.3101    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.6394    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5243    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.7574    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    3.0826   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.2131   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.9800   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.0182   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.3889   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.0450   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    2.3206   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9613   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.3254   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.0588   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1602    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -2.2813    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -2.7988    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.7922    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.2088    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    1.0677    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.1839    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.5098    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4079   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.1967   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.3626   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.9364   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -3.1675   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -3.5235   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -3.6064   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -2.1514    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -2.1054    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.5399    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7967    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.2435    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    3.4931    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    4.0542   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.5240   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    3.0163    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    4.1225   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    2.7876   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    0.3890   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.8281   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -2.1053    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27  5  1  0
 11  6  1  0
 19 14  1  0
 25 20  1  0
 19  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv0541 02241215182D          

 27 32  0  0  0  0            999 V2000
   -2.8613   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030281

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3

> <INCHI_KEY>
GSQUXSFTXJRLQJ-UHFFFAOYSA-N

> <FORMULA>
C23H28N4

> <MOLECULAR_WEIGHT>
360.4952

> <EXACT_MASS>
360.231396916

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.596566820650374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dimethyl-3a-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4821541700000003

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861430810620998

> <JCHEM_PKA_STRONGEST_BASIC>
7.751108558880519

> <JCHEM_POLAR_SURFACE_AREA>
21.75

> <JCHEM_REFRACTIVITY>
112.14299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calycanthidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030281
     RDKit          3D
Calycanthidine
 55 60  0  0  0  0  0  0  0  0999 V2000
   -3.2351   -1.9579    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.8025    1.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.1240    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.4103    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.0494    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.1810   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.5141   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.1189   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -1.6759   -1.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.0728   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.3248   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.6934    1.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.3101    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.6394    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5243    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.7574    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    3.0826   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.2131   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.9800   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.0182   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.3889   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.0450   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    2.3206   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9613   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.3254   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.0588   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1602    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -2.2813    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -2.7988    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.7922    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.2088    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    1.0677    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.1839    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.5098    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4079   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.1967   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.3626   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.9364   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -3.1675   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -3.5235   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -3.6064   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -2.1514    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -2.1054    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.5399    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7967    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.2435    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    3.4931    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    4.0542   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.5240   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    3.0163    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    4.1225   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    2.7876   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    0.3890   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.8281   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -2.1053    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27  5  1  0
 11  6  1  0
 19 14  1  0
 25 20  1  0
 19  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.341  -0.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.341  -2.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.009  -3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.669  -2.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.669  -0.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.009  -0.141   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.337  -3.224   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.003  -2.454   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.003  -0.914   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.332  -3.224   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667  -2.454   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.341   0.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.341   2.454   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.009   3.224   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   2.454   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.914   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.009   0.141   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       1.332   3.224   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.003   2.454   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.003   0.914   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.337   3.224   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.669   2.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.669   0.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.337   4.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.332  -4.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.332   4.764   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7   10    9                                                  
CONECT    9    5    8   12   21                                             
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12    9   11                                                       
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18   21                                                  
CONECT   18   13   17                                                       
CONECT   19   16   20   27                                                  
CONECT   20   19   22   21                                                  
CONECT   21    9   17   20   24                                             
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   21   23                                                       
CONECT   25   22                                                            
CONECT   26   10                                                            
CONECT   27   19                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

COMPND    HMDB0030281
HETATM    1  C1  UNL     1      -3.235  -1.958   1.836  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.640  -0.803   1.251  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.070   0.124   2.171  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.652   0.410   1.639  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.725   0.049   0.190  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.523  -0.181  -0.513  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.436  -0.514  -1.972  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.803  -1.119  -2.306  1.00  0.00           C  
HETATM    9  N2  UNL     1       2.290  -1.676  -1.073  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.601  -3.073  -1.143  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.371  -1.325  -0.029  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.169  -0.693   1.032  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.627  -1.310   2.280  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.401   0.639   0.564  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.389   1.524   0.901  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.423   2.757   0.288  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.471   3.083  -0.651  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.465   2.213  -1.011  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.440   0.980  -0.388  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.646   1.018  -0.449  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.765   2.389  -0.472  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.766   3.045  -1.174  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.695   2.321  -1.888  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.615   0.961  -1.891  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.608   0.325  -1.184  1.00  0.00           C  
HETATM   26  N4  UNL     1      -2.334  -1.059  -1.029  1.00  0.00           N  
HETATM   27  C23 UNL     1      -1.650  -1.160   0.256  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.076  -2.281   1.157  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.528  -2.799   1.851  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.683  -1.792   2.825  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.051  -0.209   3.214  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.653   1.068   2.138  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.005  -0.184   2.267  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.480   1.510   1.701  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.359   0.408  -2.590  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.342  -1.197  -2.277  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.482  -0.363  -2.751  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.705  -1.936  -3.044  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.718  -3.167  -1.167  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.247  -3.523  -2.093  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.150  -3.606  -0.291  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.859  -2.151   0.438  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.376  -2.105   2.090  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.087  -0.540   2.895  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.785  -1.797   2.810  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.127   1.244   1.645  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.187   3.493   0.522  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.492   4.054  -1.140  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.753   2.524  -1.763  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.082   3.016   0.061  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.845   4.122  -1.182  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.498   2.788  -2.454  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.358   0.389  -2.462  1.00  0.00           H  
HETATM   54  H27 UNL     1      -2.574  -1.828  -1.695  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.159  -2.105   0.426  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   20   27
CONECT    6    7   11   19
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   11
CONECT   10   39   40   41
CONECT   11   12   42
CONECT   12   13   14
CONECT   13   43   44   45
CONECT   14   15   15   19
CONECT   15   16   46
CONECT   16   17   17   47
CONECT   17   18   48
CONECT   18   19   19   49
CONECT   20   21   21   25
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26
CONECT   26   27   54
CONECT   27   55
END

HMDB0030281
     RDKit          3D
Calycanthidine
 55 60  0  0  0  0  0  0  0  0999 V2000
   -3.2351   -1.9579    1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397   -0.8025    1.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.1240    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.4103    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7251    0.0494    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228   -0.1810   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357   -0.5141   -1.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -1.1189   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -1.6759   -1.0725 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011   -3.0728   -1.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -1.3248   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -0.6934    1.0321 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6265   -1.3101    2.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    0.6394    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885    1.5243    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    2.7574    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    3.0826   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.2131   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.9800   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    1.0182   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647    2.3889   -0.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    3.0450   -1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955    2.3206   -1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6146    0.9613   -1.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.3254   -1.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337   -1.0588   -1.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -1.1602    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760   -2.2813    1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -2.7988    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827   -1.7922    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509   -0.2088    3.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533    1.0677    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.1839    2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.5098    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    0.4079   -2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -1.1967   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.3626   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.9364   -3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -3.1675   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -3.5235   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   -3.6064   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -2.1514    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -2.1054    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.5399    2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.7967    2.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    1.2435    1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    3.4931    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918    4.0542   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532    2.5240   -1.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    3.0163    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    4.1225   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4981    2.7876   -2.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3581    0.3890   -2.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -1.8281   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -2.1053    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27  2  1  0
 27  5  1  0
 11  6  1  0
 19 14  1  0
 25 20  1  0
 19  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
 10 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Calycanthidine	HMDB

Chemical Formula

C₂₃H₂₈N₄

Average Molecular Weight

360.4952

Monoisotopic Molecular Weight

360.231396916

IUPAC Name

1,8-dimethyl-3a-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

Traditional Name

calycanthidine

CAS Registry Number

5516-85-8

SMILES

CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1

InChI Identifier

InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3

InChI Key

GSQUXSFTXJRLQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indole
Dihydroindole
Dialkylarylamine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Pyrrole
Secondary amine
Azacycle
Amine
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

aminal (CHEBI:38970 )
calycanthaceous alkaloid (CHEBI:38970 )
organonitrogen heterocyclic compound (CHEBI:38970 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030281)

Cellular substructure

Membrane (HMDB: HMDB0030281)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030281)

Source

Endogenous

Endogenous (HMDB: HMDB0030281)

Plant

Plant (HMDB: HMDB0030281)

Exogenous

Food

Food (HMDB: HMDB0030281)

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	142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	450.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.68	ALOGPS
logP	3.48	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	15.86	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.75 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	112.14 m³·mol⁻¹	ChemAxon
Polarizability	40.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	185.864	31661259
DarkChem	[M-H]-	181.852	31661259
DeepCCS	[M-2H]-	214.751	30932474
DeepCCS	[M+Na]+	189.978	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.7	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	198.8	32859911
AllCCS	[M+HCOO]-	198.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calycanthidine	CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1	3999.5	Standard polar	33892256
Calycanthidine	CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1	3004.1	Standard non polar	33892256
Calycanthidine	CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1	2713.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calycanthidine,1TMS,isomer #1	CN1CCC2(C34CCN(C)C3N([Si](C)(C)C)C3=CC=CC=C34)C3=CC=CC=C3N(C)C12	2900.9	Semi standard non polar	33892256
Calycanthidine,1TMS,isomer #1	CN1CCC2(C34CCN(C)C3N([Si](C)(C)C)C3=CC=CC=C34)C3=CC=CC=C3N(C)C12	2986.3	Standard non polar	33892256
Calycanthidine,1TBDMS,isomer #1	CN1CCC2(C34CCN(C)C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C34)C3=CC=CC=C3N(C)C12	3092.6	Semi standard non polar	33892256
Calycanthidine,1TBDMS,isomer #1	CN1CCC2(C34CCN(C)C3N([Si](C)(C)C(C)(C)C)C3=CC=CC=C34)C3=CC=CC=C3N(C)C12	3311.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Calycanthidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0409000000-5bd6c4ccbdc9ecd9862c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycanthidine 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 - Calycanthidine 10V, Positive-QTOF	splash10-03di-0009000000-d8f2e59fa213947d12e4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 20V, Positive-QTOF	splash10-03di-0009000000-7c8c5c3b0b1d91e90ffb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 40V, Positive-QTOF	splash10-0aor-5829000000-d9bbb5e867f7f2081a00	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 10V, Negative-QTOF	splash10-0a4i-0509000000-43f90f4b702f67ebe807	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 20V, Negative-QTOF	splash10-0a4i-1209000000-86d66e8eb85e0fb3f471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 40V, Negative-QTOF	splash10-05fu-0914000000-88052475260170f8d4b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 10V, Positive-QTOF	splash10-03di-0009000000-e146292dc6ccb0e82d80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 20V, Positive-QTOF	splash10-03di-0009000000-ed549a23f9f1c7146fea	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 40V, Positive-QTOF	splash10-0w29-1249000000-1c98ba0a4e4729945713	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 10V, Negative-QTOF	splash10-0a4i-0009000000-939a393ff3810ce2c567	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 20V, Negative-QTOF	splash10-0a4i-0009000000-939a393ff3810ce2c567	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycanthidine 40V, Negative-QTOF	splash10-05fr-1901000000-2777806116f7483a07f0	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

599113

PDB ID

Not Available

ChEBI ID

38970

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1818671

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 Calycanthidine (HMDB0030281)

MOL for HMDB0030281 (Calycanthidine)

3D MOL for HMDB0030281 (Calycanthidine)

3D SDF for HMDB0030281 (Calycanthidine)

3D-SDF for HMDB0030281 (Calycanthidine)

PDB for HMDB0030281 (Calycanthidine)

3D PDB for HMDB0030281 (Calycanthidine)

SMILES for HMDB0030281 (Calycanthidine)

INCHI for HMDB0030281 (Calycanthidine)

Structure for HMDB0030281 (Calycanthidine)

3D Structure for HMDB0030281 (Calycanthidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra