Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:58 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036837

Secondary Accession Numbers

HMDB36837

Metabolite Identification

Common Name

Isocolumbin

Description

Isocolumbin belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Isocolumbin is a bitter tasting compound. Isocolumbin has been detected, but not quantified in, fruits. This could make isocolumbin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isocolumbin.

Structure

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


  Mrv0541 02241215162D          

 26 30  0  0  0  0            999 V2000
    2.8559   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  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
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0250410
     RDKit          3D
Columbin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.3213    0.1105   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.1331   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.5127    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.0473   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.5073    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.0333    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.7640    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    1.6147    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    1.4891    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.3620   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0876   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -3.2355    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.6051   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.9879    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.4560    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.4802    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.2409   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.4604    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.7151   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    2.4883    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.6604    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    0.4222    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.2476    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.9316   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    0.8971   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4386   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.8905   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5695   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.7942   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.4362    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.6090   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.4431   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -0.7534   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    0.6281    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.0951    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.1393   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -3.1163    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.7694    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.2685    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -0.9192    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -2.3593   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.9512   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.0916   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6875    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.3101   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    3.5286    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.8472    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.0530    1.0164 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  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 13  2  1  0
 22 16  1  0
 18  2  1  0
 26 19  1  0
  9  5  2  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
  6 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
M  END


  Mrv0541 02241215162D          

 26 30  0  0  0  0            999 V2000
    2.8559   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8214    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691   -0.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  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
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036837

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

> <INCHI_KEY>
AALLCALQGXXWNA-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95971993956731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154485321666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.624383809380962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190311180978236

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
90.22420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250410
     RDKit          3D
Columbin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.3213    0.1105   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.1331   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.5127    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.0473   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.5073    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.0333    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.7640    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    1.6147    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    1.4891    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.3620   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0876   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -3.2355    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.6051   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.9879    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.4560    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.4802    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.2409   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.4604    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.7151   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    2.4883    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.6604    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    0.4222    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.2476    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.9316   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    0.8971   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4386   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.8905   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5695   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.7942   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.4362    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.6090   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.4431   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -0.7534   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    0.6281    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.0951    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.1393   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -3.1163    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.7694    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.2685    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -0.9192    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -2.3593   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.9512   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.0916   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6875    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.3101   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    3.5286    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.8472    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.0530    1.0164 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  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 13  2  1  0
 22 16  1  0
 18  2  1  0
 26 19  1  0
  9  5  2  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
  6 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  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       5.331  -2.775   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.061  -1.387   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.039  -0.292   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.652  -0.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.724  -2.337   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.067  -2.117   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.601  -2.629   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.061  -3.140   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.264   1.387   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.264  -0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.095  -0.730   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.365  -0.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.219  -1.752   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.022   3.652   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.022   2.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.219   1.242   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.533   2.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.848   1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.140  -0.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.382   0.876   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.752  -0.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.752  -2.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.702  -3.652   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.163  -2.921   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.382  -1.241   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.916  -0.658   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    1    4                                                       
CONECT    6    7   22                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7                                                            
CONECT    9   10   15                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16   21                                             
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   12   19   22                                                  
CONECT   22    6   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    7   19   24   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0036837
HETATM    1  C1  UNL     1       0.812   0.013   2.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.248  -0.336   0.765  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.287   0.165  -0.210  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.593  -0.476   0.210  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.762   0.170  -0.414  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.847   1.378  -1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.156   1.560  -1.482  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.822   0.507  -1.094  1.00  0.00           O  
HETATM    9  C8  UNL     1       5.036  -0.351  -0.452  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.497  -1.849  -0.114  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.222  -2.338  -0.310  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.912  -3.185  -1.201  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.142  -1.813   0.615  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.176  -2.406   0.302  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.380  -1.568   0.184  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.017  -0.208  -0.326  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.531  -0.380  -1.723  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.067   0.353   0.668  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.068   1.837   0.568  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.325   2.288   1.263  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.355   1.515   0.928  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.166   0.785  -0.385  1.00  0.00           C  
HETATM   23  O4  UNL     1      -4.320   0.272  -0.878  1.00  0.00           O  
HETATM   24  C20 UNL     1      -2.581   1.866  -1.279  1.00  0.00           C  
HETATM   25  O5  UNL     1      -3.143   2.305  -2.285  1.00  0.00           O  
HETATM   26  O6  UNL     1      -1.332   2.273  -0.789  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.460   0.881   2.143  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.041   0.285   2.846  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.243  -0.897   2.632  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.392   1.274  -0.191  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.110  -0.152  -1.248  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.729  -0.469   1.332  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.004   2.043  -1.208  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.530   2.422  -2.024  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.423  -1.281  -0.060  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.476  -2.287   1.592  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.065  -2.951  -0.688  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.448  -3.263   0.996  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.126  -2.068  -0.439  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.825  -1.425   1.201  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.461  -0.523  -2.358  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.968  -1.319  -1.907  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.006   0.448  -2.182  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.553   0.099   1.671  1.00  0.00           H  
HETATM   45  H19 UNL     1      -0.192   2.338   0.975  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.364   3.108   1.922  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.259   1.399   1.523  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.933  -0.036  -0.173  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   13   18
CONECT    3    4   30   31
CONECT    4    5   10   32
CONECT    5    6    9    9
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9
CONECT    9   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   18   22
CONECT   17   41   42   43
CONECT   18   19   44
CONECT   19   20   26   45
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   24
CONECT   23   48
CONECT   24   25   25   26
END

HMDB0250410
     RDKit          3D
Columbin
 48 52  0  0  0  0  0  0  0  0999 V2000
    0.3213    0.1105   -2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.1331   -0.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.5127    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.0473   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.5073    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.0333    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440    0.7640    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680    1.6147    1.9880 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    1.4891    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -1.3620   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -2.0876   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -3.2355    0.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026   -1.6051   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.9879    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -1.4560    1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176   -0.4802    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.2409   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    0.4604    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    1.7151   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1090    2.4883    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.6604    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    0.4222    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -0.2476    1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.9316   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8918    0.8971   -1.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    1.4386   -1.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890   -0.8905   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738    0.5695   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.7942   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893    0.4362    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.6090   -0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785    0.4431   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5635   -0.7534   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    0.6281    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.0951    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -2.1393   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -3.1163    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -1.7694    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -2.2685    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -0.9192    2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493   -2.3593   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179   -0.9512   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -1.0916   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6504    0.6875    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405    2.3101   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    3.5286    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    1.8472    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    0.0530    1.0164 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  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 13  2  1  0
 22 16  1  0
 18  2  1  0
 26 19  1  0
  9  5  2  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
  6 33  1  0
  7 34  1  0
  9 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxy-15,16-epoxycleroda-2,13(16),14-trieno-17,12-18,1-biscarbolactone	MeSH
Columbin	HMDB

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

Traditional Name

5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

CAS Registry Number

471-54-5

SMILES

CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1

InChI Identifier

InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

InChI Key

AALLCALQGXXWNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 °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	0.094 g/L	ALOGPS
logP	2.04	ALOGPS
logP	2.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.22 m³·mol⁻¹	ChemAxon
Polarizability	35.96 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	182.604	31661259
DarkChem	[M-H]-	179.735	31661259
DeepCCS	[M-2H]-	220.683	30932474
DeepCCS	[M+Na]+	196.236	30932474
AllCCS	[M+H]+	185.4	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	188.8	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.56 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9785 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isocolumbin	CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1	3722.7	Standard polar	33892256
Isocolumbin	CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1	2548.2	Standard non polar	33892256
Isocolumbin	CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1	3278.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isocolumbin,1TMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CCC1(C)C2C2C=CC1(O[Si](C)(C)C)C(=O)O2	3043.9	Semi standard non polar	33892256
Isocolumbin,1TBDMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CCC1(C)C2C2C=CC1(O[Si](C)(C)C(C)(C)C)C(=O)O2	3300.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isocolumbin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9343000000-203979a397d79b38254c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocolumbin GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9345300000-3e0f182125c118daf9c2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocolumbin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocolumbin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocolumbin 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 - Isocolumbin 10V, Positive-QTOF	splash10-0a4i-0009000000-ed8a8344267df5885043	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 20V, Positive-QTOF	splash10-052f-2339000000-0787a711e926bbba1f0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 40V, Positive-QTOF	splash10-0gbi-4920000000-3a8b9ed779ff72e90068	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 10V, Negative-QTOF	splash10-0a4i-0009000000-41ee4679957e2aa1a2ef	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 20V, Negative-QTOF	splash10-0bt9-1019000000-b414a9be9ca19b5cedc3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 40V, Negative-QTOF	splash10-00lr-3093000000-0c9a6635438ebbc131e9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 10V, Positive-QTOF	splash10-0a4i-0019000000-a2ebfe0bbc9fb42733ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 20V, Positive-QTOF	splash10-0a4i-1079000000-b0d8d2117734853e22d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 40V, Positive-QTOF	splash10-0a4i-4249000000-7a45b52506d479da515d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 10V, Negative-QTOF	splash10-0a4i-0009000000-43b8456c3212fa27f741	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 20V, Negative-QTOF	splash10-0a4i-2009000000-921df96e091caa9a5fc5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocolumbin 40V, Negative-QTOF	splash10-00rm-9085000000-5cb516886c572b1c7db3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
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

FDB015788

KNApSAcK ID

Not Available

Chemspider ID

196539

KEGG Compound ID

C17508

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

226036

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857451

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 Isocolumbin (HMDB0036837)

MOL for HMDB0036837 (Isocolumbin)

3D MOL for HMDB0036837 (Isocolumbin)

3D SDF for HMDB0036837 (Isocolumbin)

3D-SDF for HMDB0036837 (Isocolumbin)

PDB for HMDB0036837 (Isocolumbin)

3D PDB for HMDB0036837 (Isocolumbin)

SMILES for HMDB0036837 (Isocolumbin)

INCHI for HMDB0036837 (Isocolumbin)

Structure for HMDB0036837 (Isocolumbin)

3D Structure for HMDB0036837 (Isocolumbin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra