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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:54:30 UTC

Update Date

2021-09-26 22:54:34 UTC

HMDB ID

HMDB0245859

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Desmethylcolchicine

Description

3-Desmethylcolchicine belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. Based on a literature review very few articles have been published on 3-Desmethylcolchicine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-desmethylcolchicine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Desmethylcolchicine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161522342D          

 28 30  0  0  0  0            999 V2000
    7.0240    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
  6 24  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0245859
     RDKit          3D
3-Desmethylcolchicine
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2400   -0.9460   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.0585    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.5289    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8815    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.7994    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -3.3380    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.4788    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.0872    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.6157    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.7117    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.6055    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.0126    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.7569   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    2.0841   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.9032   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    4.1897   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    4.7335   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    2.5797    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.5351    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.3449    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.1857    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.8991    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.6713   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.3532   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.1399   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.2579    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.1370    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -3.1458    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -1.2857   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.0988   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.5725   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -3.4575    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -4.3787    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    1.2398    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    2.6303    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.6461    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.1957   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.5486   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    4.1960   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.8057   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    4.6897   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    1.2614    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.6933    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.7597   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255   -1.0255   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.1163   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    0.7768   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -1.7641    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.7895   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -3.8521   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -3.9056    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
  9  3  1  0
 21 12  1  0
 28  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

  Mrv1533004161522342D          

 28 30  0  0  0  0            999 V2000
    7.0240    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    0.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045    0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    0.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -1.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578   -0.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882   -1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357   -0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    0.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225    1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151   -2.4448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
  6 24  1  0  0  0  0
 14 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245859

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)

> <INCHI_KEY>
JRRUSQGIRBEMRN-UHFFFAOYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.416

> <EXACT_MASS>
385.152537465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.9787038298507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}acetamide

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.316094514333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.233247183752962

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.938099092748317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.157780768171755

> <JCHEM_POLAR_SURFACE_AREA>
94.09

> <JCHEM_REFRACTIVITY>
106.89329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245859
     RDKit          3D
3-Desmethylcolchicine
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2400   -0.9460   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.0585    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.5289    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8815    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.7994    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -3.3380    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.4788    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.0872    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.6157    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.7117    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.6055    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.0126    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.7569   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    2.0841   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.9032   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    4.1897   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    4.7335   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    2.5797    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.5351    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.3449    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.1857    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.8991    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.6713   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.3532   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.1399   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.2579    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.1370    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -3.1458    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -1.2857   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.0988   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.5725   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -3.4575    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -4.3787    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    1.2398    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    2.6303    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.6461    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.1957   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.5486   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    4.1960   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.8057   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    4.6897   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    1.2614    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.6933    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.7597   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255   -1.0255   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.1163   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    0.7768   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -1.7641    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.7895   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -3.8521   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -3.9056    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
  9  3  1  0
 21 12  1  0
 28  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      13.111   0.862   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.698   1.474   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.462   0.556   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.098   1.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.688   0.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.294  -0.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.212  -2.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.751  -2.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.752  -0.957   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.241  -1.351   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.818  -3.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.408  -4.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.045  -3.467   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.754  -1.955   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.240  -1.673   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.727  -0.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.213   0.061   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.728   0.950   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.215   2.402   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.217   3.572   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.242   0.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.243   1.838   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.730   3.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.755  -0.784   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       8.988  -4.564   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.440  -4.051   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.722  -2.537   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.610  -5.052   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21    6   14                                                  
CONECT   25   11   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0245859
HETATM    1  C1  UNL     1       5.240  -0.946  -0.402  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.398  -1.058   0.730  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.105  -1.529   0.666  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.861  -2.881   0.819  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.876  -3.799   1.037  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.565  -3.338   0.754  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.550  -2.479   0.541  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.831  -1.087   0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.101  -0.616   0.449  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.395   0.712   0.321  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.490   1.606   1.427  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.100  -0.013   0.071  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.661   0.757  -0.788  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.415   2.084  -1.043  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.639   2.903  -0.651  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.663   4.190  -1.154  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.278   4.733  -2.018  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.681   2.580   0.194  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.393   3.535   0.566  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.083   1.345   0.714  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.432   0.186   0.482  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.481  -0.899   0.745  1.00  0.00           C  
HETATM   23  N1  UNL     1      -3.494  -0.671  -0.297  1.00  0.00           N  
HETATM   24  C18 UNL     1      -4.840  -0.353  -0.005  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.787  -0.140  -1.124  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.207  -0.258   1.187  1.00  0.00           O  
HETATM   27  C20 UNL     1      -1.789  -2.137   0.688  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.813  -3.146   0.556  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.282  -1.286  -0.173  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.262   0.099  -0.801  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.865  -1.573  -1.257  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.820  -3.458   1.083  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.293  -4.379   0.867  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.156   1.240   2.207  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.715   2.630   1.065  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.467   1.646   1.857  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.434   0.196  -1.252  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.166   2.549  -1.643  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.396   4.196  -2.973  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.043   5.806  -2.168  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.276   4.690  -1.492  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.940   1.261   1.329  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.038  -0.693   1.682  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.154  -0.760  -1.278  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.425  -1.026  -1.300  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.204   0.116  -2.052  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.378   0.777  -0.892  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.201  -1.764   1.605  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.448  -1.790  -0.358  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.918  -3.852  -0.308  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.833  -3.906   1.406  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   32
CONECT    6    7    7   33
CONECT    7    8   28
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11
CONECT   11   34   35   36
CONECT   12   13   13   21
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   18
CONECT   16   17
CONECT   17   39   40   41
CONECT   18   19   19   20
CONECT   20   21   21   42
CONECT   21   22
CONECT   22   23   27   43
CONECT   23   24   44
CONECT   24   25   26   26
CONECT   25   45   46   47
CONECT   27   28   48   49
CONECT   28   50   51
END

HMDB0245859
     RDKit          3D
3-Desmethylcolchicine
 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2400   -0.9460   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -1.0585    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -1.5289    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -2.8815    0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756   -3.7994    1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -3.3380    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -2.4788    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.0872    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -0.6157    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949    0.7117    0.3213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    1.6055    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.0126    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.7569   -0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    2.0841   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395    2.9032   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    4.1897   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    4.7335   -2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    2.5797    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.5351    0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    1.3449    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4318    0.1857    0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.8991    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -0.6713   -0.2970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -0.3532   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -0.1399   -1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071   -0.2579    1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -2.1370    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129   -3.1458    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820   -1.2857   -0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    0.0988   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647   -1.5725   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -3.4575    1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -4.3787    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    1.2398    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152    2.6303    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    1.6461    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.1957   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    2.5486   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    4.1960   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    5.8057   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    4.6897   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398    1.2614    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377   -0.6933    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.7597   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255   -1.0255   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2044    0.1163   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780    0.7768   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007   -1.7641    1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.7895   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9184   -3.8521   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329   -3.9056    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
  9  3  1  0
 21 12  1  0
 28  7  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
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 17 39  1  0
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 17 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
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 25 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}ethanimidate	HMDB
N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}ethanimidate	HMDB

Chemical Formula

C₂₁H₂₃NO₆

Average Molecular Weight

385.416

Monoisotopic Molecular Weight

385.152537465

IUPAC Name

N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}acetamide

Traditional Name

N-{5-hydroxy-3,4,14-trimethoxy-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl}acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC

InChI Identifier

InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)

InChI Key

JRRUSQGIRBEMRN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Not Available

Direct Parent

Tropones

Alternative Parents

Substituents

Anisole
Tropone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Cyclic ketone
Ether
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	0.89	ALOGPS
logP	1.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.94	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.89 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.998	30932474
DeepCCS	[M-H]-	188.64	30932474
DeepCCS	[M-2H]-	222.892	30932474
DeepCCS	[M+Na]+	198.221	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	193.2	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	190.3	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Desmethylcolchicine	COC1=C(O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC	4907.7	Standard polar	33892256
3-Desmethylcolchicine	COC1=C(O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3392.0	Standard non polar	33892256
3-Desmethylcolchicine	COC1=C(O)C=C2CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3454.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Desmethylcolchicine,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3136.8	Semi standard non polar	33892256
3-Desmethylcolchicine,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3297.0	Standard non polar	33892256
3-Desmethylcolchicine,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3977.9	Standard polar	33892256
3-Desmethylcolchicine,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C(C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3518.9	Semi standard non polar	33892256
3-Desmethylcolchicine,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C(C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	3708.6	Standard non polar	33892256
3-Desmethylcolchicine,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=C2CCC(N(C(C)=O)[Si](C)(C)C(C)(C)C)C3=CC(=O)C(OC)=CC=C3C2=C1OC	4085.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2019000000-dd8840fa793f308c682e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Desmethylcolchicine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - 3-Desmethylcolchicine 10V, Positive-QTOF	splash10-000l-0009000000-f3ea8cd1be1633332753	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Desmethylcolchicine 20V, Positive-QTOF	splash10-004u-0009000000-6f278e5f2e1e7a9a19ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Desmethylcolchicine 40V, Positive-QTOF	splash10-0006-9044000000-05b2bfdcb68803a281fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Desmethylcolchicine 10V, Negative-QTOF	splash10-001i-1009000000-7c440cbdce8b6cff07df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Desmethylcolchicine 20V, Negative-QTOF	splash10-0a4i-9006000000-0d85cab6a4e7d5f7e24b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Desmethylcolchicine 40V, Negative-QTOF	splash10-0006-8089000000-41ad90738a77f7fa0c55	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

432515

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

494161

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Desmethylcolchicine (HMDB0245859)

MOL for HMDB0245859 (3-Desmethylcolchicine)

3D MOL for HMDB0245859 (3-Desmethylcolchicine)

3D SDF for HMDB0245859 (3-Desmethylcolchicine)

3D-SDF for HMDB0245859 (3-Desmethylcolchicine)

PDB for HMDB0245859 (3-Desmethylcolchicine)

3D PDB for HMDB0245859 (3-Desmethylcolchicine)

SMILES for HMDB0245859 (3-Desmethylcolchicine)

INCHI for HMDB0245859 (3-Desmethylcolchicine)

Structure for HMDB0245859 (3-Desmethylcolchicine)

3D Structure for HMDB0245859 (3-Desmethylcolchicine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra