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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:10 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029561

Secondary Accession Numbers

HMDB29561

Metabolite Identification

Common Name

(+)-Calycanthine

Description

(+)-Calycanthine belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Based on a literature review a significant number of articles have been published on (+)-Calycanthine.

Structure

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


  Mrv0541 02241217592D          

 26 31  0  0  0  0            999 V2000
   -1.0655   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    1.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    1.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

HMDB0029561
     RDKit          3D
(+)-Calycanthine
 52 57  0  0  0  0  0  0  0  0999 V2000
    1.5201    3.1366    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.8589    1.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.7886    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.5445    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.5802    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.6968   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.8621   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.8540   -2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.7097   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.4584   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.4638   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.6717   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.8416    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.6331    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.7994    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4105    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.5726    2.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.7421    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.7534    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.7747   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.7133   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -0.8898   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.1701   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.3947   -2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.5569   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.5160   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    3.4785    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.8938    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    3.1223    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.8084    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.0502    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.0575    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.1969    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.7556   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.8032   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.7471   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.3812   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.4452   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    2.7988    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    1.5425    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3245    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6928    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.2328    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -3.5101    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.2092    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.4981    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -2.7023    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -2.6056   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.8718   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0715   -4.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.2572   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.5226   -1.5668 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  2  1  0
 26 14  1  0
 14  5  1  0
 26 21  1  0
 19  5  1  0
 11  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
M  END


  Mrv0541 02241217592D          

 26 31  0  0  0  0            999 V2000
   -1.0655   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    1.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817    0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    1.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792   -1.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506   -0.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110   -2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029561

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC23C4NC5=C(C=CC=C5)C2(CCN4C)C1NC1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3

> <INCHI_KEY>
XSYCDVWYEVUDKQ-UHFFFAOYSA-N

> <FORMULA>
C22H26N4

> <MOLECULAR_WEIGHT>
346.4686

> <EXACT_MASS>
346.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52889849219322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.8468884386666664

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.861890429830531

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861890429830531

> <JCHEM_PKA_STRONGEST_BASIC>
7.599012478897534

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
107.9082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029561
     RDKit          3D
(+)-Calycanthine
 52 57  0  0  0  0  0  0  0  0999 V2000
    1.5201    3.1366    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.8589    1.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.7886    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.5445    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.5802    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.6968   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.8621   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.8540   -2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.7097   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.4584   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.4638   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.6717   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.8416    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.6331    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.7994    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4105    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.5726    2.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.7421    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.7534    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.7747   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.7133   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -0.8898   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.1701   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.3947   -2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.5569   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.5160   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    3.4785    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.8938    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    3.1223    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.8084    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.0502    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.0575    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.1969    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.7556   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.8032   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.7471   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.3812   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.4452   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    2.7988    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    1.5425    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3245    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6928    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.2328    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -3.5101    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.2092    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.4981    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -2.7023    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -2.6056   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.8718   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0715   -4.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.2572   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.5226   -1.5668 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 13  2  1  0
 26 14  1  0
 14  5  1  0
 26 21  1  0
 19  5  1  0
 11  6  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  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      -1.989  -0.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.989  -1.903   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.654  -2.674   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.677  -1.903   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.677  -0.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.654   0.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.007   0.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.007   1.944   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.677   2.710   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.654   1.944   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.326   0.411   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.663  -0.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.663  -1.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.326  -2.674   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.336  -0.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.663   0.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.663   1.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.336   2.707   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.991   2.715   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.015  -2.674   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.452  -1.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.654  -0.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.677   1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.377   1.388   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.033   3.854   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.007  -3.854   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    7   23                                             
CONECT    6    1    5   10   22                                             
CONECT    7    5    8   15                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    6    9   19                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    2   13                                                       
CONECT   15    7   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18    8   17                                                       
CONECT   19   10   24   25                                                  
CONECT   20    4   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22    6   21                                                       
CONECT   23    5   24                                                       
CONECT   24   19   23                                                       
CONECT   25   19                                                            
CONECT   26   20                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

COMPND    HMDB0029561
HETATM    1  C1  UNL     1       1.520   3.137   2.074  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.021   1.859   1.692  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.951   0.789   1.914  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.419  -0.544   1.573  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.443  -0.580   0.429  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.155  -0.697  -0.845  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.320  -1.862  -1.552  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.021  -1.854  -2.756  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.572  -0.710  -3.292  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.403   0.458  -2.577  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.711   0.464  -1.382  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.536   1.672  -0.648  1.00  0.00           N  
HETATM   13  C11 UNL     1       0.489   1.842   0.331  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.445   0.633   0.361  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.372   0.799   1.525  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.742  -0.410   2.262  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.939  -1.573   2.050  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.472  -2.742   2.658  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.496  -1.753   0.696  1.00  0.00           C  
HETATM   20  N4  UNL     1      -1.573  -1.775  -0.278  1.00  0.00           N  
HETATM   21  C17 UNL     1      -1.780  -0.713  -1.199  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.513  -0.890  -2.354  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.686   0.170  -3.222  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.128   1.395  -2.933  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.403   1.557  -1.782  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.224   0.516  -0.914  1.00  0.00           C  
HETATM   27  H1  UNL     1       2.387   3.478   1.473  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.722   3.894   1.916  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.722   3.122   3.159  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.229   0.808   2.987  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.894   1.050   1.355  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.994  -1.057   2.472  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.288  -1.197   1.264  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.893  -2.756  -1.140  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.115  -2.803  -3.263  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.108  -0.747  -4.230  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.836   1.381  -2.989  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.181   2.445  -0.826  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.061   2.799   0.226  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.942   1.542   2.250  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.290   1.325   1.123  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.798  -0.693   2.015  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.761  -0.233   3.376  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.658  -3.510   2.712  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.302  -3.209   2.090  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.801  -2.498   3.677  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.072  -2.702   0.680  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.192  -2.606  -0.277  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.956  -1.872  -2.578  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.260   0.072  -4.150  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.238   2.257  -3.587  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.970   2.523  -1.567  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   13
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   14   19
CONECT    6    7    7   11
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   10   36
CONECT   10   11   11   37
CONECT   11   12
CONECT   12   13   38
CONECT   13   14   39
CONECT   14   15   26
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   48
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
END

HMDB0029561
     RDKit          3D
(+)-Calycanthine
 52 57  0  0  0  0  0  0  0  0999 V2000
    1.5201    3.1366    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208    1.8589    1.6922 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.7886    1.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.5445    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.5802    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.6968   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.8621   -1.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -1.8540   -2.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721   -0.7097   -3.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    0.4584   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    0.4638   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    1.6717   -0.6477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    1.8416    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4452    0.6331    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    0.7994    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420   -0.4105    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394   -1.5726    2.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.7421    2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -1.7534    0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -1.7747   -0.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802   -0.7133   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5128   -0.8898   -2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    0.1701   -3.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284    1.3947   -2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027    1.5569   -1.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    0.5160   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    3.4785    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.8938    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    3.1223    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    0.8084    2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    1.0502    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -1.0575    2.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2877   -1.1969    1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.7556   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.8032   -3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1082   -0.7471   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    1.3812   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808    2.4452   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    2.7988    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    1.5425    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.3245    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -0.6928    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.2328    3.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -3.5101    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3017   -3.2092    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.4981    3.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -2.7023    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -2.6056   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -1.8718   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2603    0.0715   -4.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    2.2572   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704    2.5226   -1.5668 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Calycanthine	HMDB

Chemical Formula

C₂₂H₂₆N₄

Average Molecular Weight

346.4686

Monoisotopic Molecular Weight

346.215746852

IUPAC Name

21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

Traditional Name

21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

CAS Registry Number

595-05-1

SMILES

CN1CCC23C4NC5=C(C=CC=C5)C2(CCN4C)C1NC1=C3C=CC=C1

InChI Identifier

InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3

InChI Key

XSYCDVWYEVUDKQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Diazanaphthalene
Naphthyridine
Tetrahydroquinoline
Secondary aliphatic/aromatic amine
Benzenoid
Piperidine
Azacycle
Secondary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029561)
Cell membrane (HMDB: HMDB0029561)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029561)

Source

Endogenous

Endogenous (HMDB: HMDB0029561)

Plant

Plant (HMDB: HMDB0029561)

Exogenous

Food

Food (HMDB: HMDB0029561)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0029561)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	250 - 251 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.03 g/L	ALOGPS
logP	3.37	ALOGPS
logP	2.85	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.86	ChemAxon
pKa (Strongest Basic)	7.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	30.54 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	107.91 m³·mol⁻¹	ChemAxon
Polarizability	38.53 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]+	180.611	31661259
DarkChem	[M-H]-	178.89	31661259
DeepCCS	[M-2H]-	218.267	30932474
DeepCCS	[M+Na]+	193.595	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	194.8	32859911
AllCCS	[M+Na-2H]-	194.3	32859911
AllCCS	[M+HCOO]-	193.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-Calycanthine,1TMS,isomer #1	CN1CCC23C4=CC=CC=C4NC1C21CCN(C)C3N([Si](C)(C)C)C2=CC=CC=C21	2955.0	Semi standard non polar	33892256
(+)-Calycanthine,1TMS,isomer #1	CN1CCC23C4=CC=CC=C4NC1C21CCN(C)C3N([Si](C)(C)C)C2=CC=CC=C21	3145.0	Standard non polar	33892256
(+)-Calycanthine,2TMS,isomer #1	CN1CCC23C4=CC=CC=C4N([Si](C)(C)C)C1C21CCN(C)C3N([Si](C)(C)C)C2=CC=CC=C21	2933.0	Semi standard non polar	33892256
(+)-Calycanthine,2TMS,isomer #1	CN1CCC23C4=CC=CC=C4N([Si](C)(C)C)C1C21CCN(C)C3N([Si](C)(C)C)C2=CC=CC=C21	3013.9	Standard non polar	33892256
(+)-Calycanthine,1TBDMS,isomer #1	CN1CCC23C4=CC=CC=C4NC1C21CCN(C)C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3175.9	Semi standard non polar	33892256
(+)-Calycanthine,1TBDMS,isomer #1	CN1CCC23C4=CC=CC=C4NC1C21CCN(C)C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3514.9	Standard non polar	33892256
(+)-Calycanthine,2TBDMS,isomer #1	CN1CCC23C4=CC=CC=C4N([Si](C)(C)C(C)(C)C)C1C21CCN(C)C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3315.6	Semi standard non polar	33892256
(+)-Calycanthine,2TBDMS,isomer #1	CN1CCC23C4=CC=CC=C4N([Si](C)(C)C(C)(C)C)C1C21CCN(C)C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C21	3637.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Calycanthine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001s-0059000000-61886ab02401e72884bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Calycanthine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Calycanthine LC-ESI-qTof , Positive-QTOF	splash10-03di-0942100000-1ad329a52b02cd758c4e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Calycanthine , positive-QTOF	splash10-008c-0981000000-04efdcee7a71719b9c4f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Calycanthine 6V, Positive-QTOF	splash10-0002-0479000000-a6439abec973403fdceb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Calycanthine 6V, Positive-QTOF	splash10-0002-0469000000-efa6c307a636055178fc	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 10V, Positive-QTOF	splash10-0002-0009000000-178c45fa30b5ed9f81b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 20V, Positive-QTOF	splash10-0002-0009000000-a652df12fd59a565ae0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 40V, Positive-QTOF	splash10-0f79-3094000000-347f18c27fa532cb36f3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 10V, Negative-QTOF	splash10-0002-0009000000-4fb8dca670aa9a67846b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 20V, Negative-QTOF	splash10-0002-1009000000-5cabbd0f8a7bccd6f209	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 40V, Negative-QTOF	splash10-00p0-1059000000-e40b92e4cc6c670f550b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 10V, Positive-QTOF	splash10-0002-0009000000-37c95b847a9e45a22589	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 20V, Positive-QTOF	splash10-0002-0009000000-37c95b847a9e45a22589	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 40V, Positive-QTOF	splash10-0006-0092000000-b79d70f700d16f3fcfd3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 10V, Negative-QTOF	splash10-0002-0009000000-a5ed12fd7e24b3ac19f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 20V, Negative-QTOF	splash10-0002-0009000000-a5ed12fd7e24b3ac19f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Calycanthine 40V, Negative-QTOF	splash10-0f6t-0019000000-403fce3ed9ac9812dcbc	2021-09-25	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

264115

PDB ID

Not Available

ChEBI ID

95133

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1810471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kuke RK, Allan RD, Johnston GA, Mewett KN, Mitrovic AD, Duke CC, Hambley TW: Idiospermuline, a trimeric pyrrolidinoindoline alkaloid from the seed of Idiospermum australiense. J Nat Prod. 1995 Aug;58(8):1200-8. [PubMed:7595588 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (+)-Calycanthine (HMDB0029561)

MOL for HMDB0029561 ((+)-Calycanthine)

3D MOL for HMDB0029561 ((+)-Calycanthine)

3D SDF for HMDB0029561 ((+)-Calycanthine)

3D-SDF for HMDB0029561 ((+)-Calycanthine)

PDB for HMDB0029561 ((+)-Calycanthine)

3D PDB for HMDB0029561 ((+)-Calycanthine)

SMILES for HMDB0029561 ((+)-Calycanthine)

INCHI for HMDB0029561 ((+)-Calycanthine)

Structure for HMDB0029561 ((+)-Calycanthine)

3D Structure for HMDB0029561 ((+)-Calycanthine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra