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

2012-09-12 01:55:00 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040388

Secondary Accession Numbers

HMDB40388

Metabolite Identification

Common Name

Columbaridione

Description

Columbaridione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review a small amount of articles have been published on Columbaridione.

Structure

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

  Mrv0541 05061311482D          

 25 28  0  0  0  0            999 V2000
    7.0163    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 18 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END

HMDB0040388
     RDKit          3D
Columbaridione
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3244   -0.7955   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.3163   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.1179    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.0116   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2432   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.2728   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.5063    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.7010    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.3907    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.8673    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.1241   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.3072   -0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.9748    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7850   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.3579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    0.2515   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.7162    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.1261   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.1713   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -2.1649   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.7514    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.4665    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.3887    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.1163    3.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.6698    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.3636   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.4477   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -0.3073   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.0257   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.8562    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    0.9482    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.2093    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.9524    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.9467    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    2.4702    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.1362   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.1009   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.2487    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.0802    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.4853    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.6577   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    2.1428   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    1.1590   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -1.2636   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.4203   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -3.1223   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.3406   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -1.6536    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.6448    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11  4  1  0
 25 13  1  0
 22  9  1  0
 22 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

  Mrv0541 05061311482D          

 25 28  0  0  0  0            999 V2000
    7.0163    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566   -0.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   -0.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251   -1.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    1.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478    1.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -0.4686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 18 25  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040388

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3

> <INCHI_KEY>
ZGIOOTXNBWWRKD-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46052079480931

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.361022399666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.313823755185718

> <JCHEM_PKA_STRONGEST_BASIC>
-4.091793489481767

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
92.35319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040388
     RDKit          3D
Columbaridione
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3244   -0.7955   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.3163   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.1179    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.0116   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2432   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.2728   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.5063    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.7010    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.3907    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.8673    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.1241   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.3072   -0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.9748    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7850   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.3579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    0.2515   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.7162    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.1261   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.1713   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -2.1649   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.7514    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.4665    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.3887    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.1163    3.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.6698    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.3636   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.4477   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -0.3073   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.0257   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.8562    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    0.9482    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.2093    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.9524    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.9467    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    2.4702    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.1362   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.1009   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.2487    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.0802    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.4853    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.6577   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    2.1428   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    1.1590   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -1.2636   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.4203   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -3.1223   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.3406   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -1.6536    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.6448    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11  4  1  0
 25 13  1  0
 22  9  1  0
 22 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.097   1.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.030  -0.759   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.333  -1.016   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.022  -2.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.860   2.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.057   0.827   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.400   2.101   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.068  -1.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.294   0.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.608  -1.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.332  -0.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.754   0.632   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.411  -0.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.675   0.710   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.951  -0.682   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.018   1.985   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.479   2.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.389  -0.522   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.793  -0.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.136   0.749   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.687  -2.034   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.821   3.299   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.743   3.376   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.297  -1.596   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.358  -0.875   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   19                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5   19                                                       
CONECT    7    5   20                                                       
CONECT    8   10   11                                                       
CONECT    9    1    2   12                                                  
CONECT   10    8   13   25                                                  
CONECT   11    8   19   20                                                  
CONECT   12    9   15   16                                                  
CONECT   13   10   14   15                                                  
CONECT   14   13   17   20                                                  
CONECT   15   12   13   21                                                  
CONECT   16   12   17   22                                                  
CONECT   17   14   16   23                                                  
CONECT   18   20   24   25                                                  
CONECT   19    3    4    6   11                                             
CONECT   20    7   11   14   18                                             
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   18   10                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0040388
HETATM    1  C1  UNL     1       5.324  -0.796  -1.020  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.429   0.316  -0.626  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.143   1.118   0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.063  -0.012  -0.264  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.609  -1.243  -0.160  1.00  0.00           C  
HETATM    6  O1  UNL     1       3.496  -2.273  -0.413  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.211  -1.506   0.212  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.845  -2.701   0.293  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.326  -0.391   0.466  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.770   0.867   0.365  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.154   1.124  -0.003  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.580   2.307  -0.100  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.190   1.975   0.638  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.373   1.785  -0.271  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.800   0.358  -0.233  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.271   0.252  -0.260  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.993   0.716   0.946  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.733   1.126  -1.438  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.654  -1.171  -0.581  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.568  -2.165  -0.274  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.756  -1.751   0.958  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.099  -0.467   0.845  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.189   0.389   2.083  1.00  0.00           C  
HETATM   24  O4  UNL     1      -1.696  -0.116   3.099  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.689   1.670   1.958  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.010  -1.364  -1.919  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.653  -1.448  -0.173  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.294  -0.307  -1.347  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.394   1.026  -1.507  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.767   0.856   1.475  1.00  0.00           H  
HETATM   31  H6  UNL     1       6.240   0.948   0.412  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.978   2.209   0.326  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.620  -2.952   0.340  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.282   2.947   0.586  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.176   2.470   0.106  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.066   2.136  -1.291  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.427  -0.101  -1.199  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.916   1.249   0.635  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.348  -0.080   1.631  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.390   1.485   1.495  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.678   0.658  -1.794  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.025   2.143  -1.076  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.967   1.159  -2.234  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.875  -1.264  -1.664  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.593  -1.420  -0.046  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.059  -3.122  -0.004  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.890  -2.341  -1.107  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.559  -1.654   1.761  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.208  -2.645   1.243  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    6   33
CONECT    7    8    8    9
CONECT    9   10   10   22
CONECT   10   11   13
CONECT   11   12   12
CONECT   13   14   25   34
CONECT   14   15   35   36
CONECT   15   16   22   37
CONECT   16   17   18   19
CONECT   17   38   39   40
CONECT   18   41   42   43
CONECT   19   20   44   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23
CONECT   23   24   24   25
END

HMDB0040388
     RDKit          3D
Columbaridione
 49 52  0  0  0  0  0  0  0  0999 V2000
    5.3244   -0.7955   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    0.3163   -0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    1.1179    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627   -0.0116   -0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.2432   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -2.2728   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.5063    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.7010    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.3907    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    0.8673    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536    1.1241   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.3072   -0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.9748    0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.7850   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7999    0.3579   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710    0.2515   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    0.7162    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333    1.1261   -1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.1713   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -2.1649   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -1.7514    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994   -0.4665    0.8448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    0.3887    2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957   -0.1163    3.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888    1.6698    1.9579 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0102   -1.3636   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6534   -1.4477   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944   -0.3073   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    1.0257   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.8562    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2397    0.9482    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9777    2.2093    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.9524    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.9467    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761    2.4702    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0662    2.1362   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.1009   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9159    1.2487    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482   -0.0802    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.4853    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    0.6577   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0254    2.1428   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670    1.1590   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -1.2636   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5935   -1.4203   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -3.1223   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -2.3406   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -1.6536    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -2.6448    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 11  4  1  0
 25 13  1  0
 22  9  1  0
 22 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  6 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

4-hydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione

Traditional Name

4-hydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),4-diene-3,6,15-trione

CAS Registry Number

156162-09-3

SMILES

CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O

InChI Identifier

InChI=1S/C20H24O5/c1-9(2)12-15(21)13-10-8-11-19(3,4)6-5-7-20(11,18(24)25-10)14(13)17(23)16(12)22/h9-11,22H,5-8H2,1-4H3

InChI Key

ZGIOOTXNBWWRKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Azaphilone
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Pyran
Oxane
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Enol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040388)

Source

Endogenous

Endogenous (HMDB: HMDB0040388)

Plant

Plant (HMDB: HMDB0040388)

Animal

Animal (HMDB: HMDB0040388)

Exogenous

Food

Food (HMDB: HMDB0040388)

Herb and spice

Herb

Common sage (FooDB: FOOD00165)

Herbs and Spices (FooDB: FOOD00866)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0040388)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040388)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040388)

Lipid metabolism pathway (HMDB: HMDB0040388)

Cellular process

Cell signaling (HMDB: HMDB0040388)

Biochemical process

Lipid transport (HMDB: HMDB0040388)

Role

Biological role

Energy source (HMDB: HMDB0040388)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040388)

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
Water Solubility	0.054 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.36	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.31	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.35 m³·mol⁻¹	ChemAxon
Polarizability	36.46 Å³	ChemAxon
Number of Rings	4	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]+	177.992	31661259
DarkChem	[M-H]-	176.872	31661259
DeepCCS	[M-2H]-	222.864	30932474
DeepCCS	[M+Na]+	198.092	30932474
AllCCS	[M+H]+	180.2	32859911
AllCCS	[M+H-H2O]+	177.4	32859911
AllCCS	[M+NH4]+	182.9	32859911
AllCCS	[M+Na]+	183.6	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Columbaridione	CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O	3761.4	Standard polar	33892256
Columbaridione	CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O	2289.5	Standard non polar	33892256
Columbaridione	CC(C)C1=C(O)C(=O)C2=C(C3CC4C(C)(C)CCCC24C(=O)O3)C1=O	2637.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Columbaridione,1TMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C)C(=O)C2=C(C1=O)C1CC3C(C)(C)CCCC23C(=O)O1	2841.2	Semi standard non polar	33892256
Columbaridione,1TBDMS,isomer #1	CC(C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C(C1=O)C1CC3C(C)(C)CCCC23C(=O)O1	3097.3	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 - Columbaridione GC-MS (Non-derivatized) - 70eV, Positive	splash10-00o0-9126000000-6e7b2fdecdffaa351811	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Columbaridione GC-MS (1 TMS) - 70eV, Positive	splash10-0fz9-9203200000-3c7a788bc1478a7e761e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Columbaridione 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 - Columbaridione 10V, Positive-QTOF	splash10-0002-0009000000-7a658243e0ed005f72b1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 20V, Positive-QTOF	splash10-054k-6159000000-de40f5f8149471cd94ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 40V, Positive-QTOF	splash10-0a4i-9230000000-637db58b568a487048f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 10V, Negative-QTOF	splash10-0006-0009000000-32ec3a51eebfc8d00d8f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 20V, Negative-QTOF	splash10-0006-0019000000-be4db0a667be2dcfbf5c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 40V, Negative-QTOF	splash10-0540-6792000000-37bcf3c9155f02cd43d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 10V, Positive-QTOF	splash10-0002-0009000000-70d92b3e026609570d4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 20V, Positive-QTOF	splash10-0002-0019000000-6c3ce8c5aa5405f68b72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 40V, Positive-QTOF	splash10-000t-9063000000-99056fddb7a5436d2164	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 10V, Negative-QTOF	splash10-0006-0009000000-4fdd89030f0f4a9209ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 20V, Negative-QTOF	splash10-0006-0009000000-4fdd89030f0f4a9209ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Columbaridione 40V, Negative-QTOF	splash10-0006-1049000000-774cc3eb27de400c46a3	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020120

KNApSAcK ID

C00036922

Chemspider ID

35014942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883091

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Columbaridione (HMDB0040388)

MOL for HMDB0040388 (Columbaridione)

3D MOL for HMDB0040388 (Columbaridione)

3D SDF for HMDB0040388 (Columbaridione)

3D-SDF for HMDB0040388 (Columbaridione)

PDB for HMDB0040388 (Columbaridione)

3D PDB for HMDB0040388 (Columbaridione)

SMILES for HMDB0040388 (Columbaridione)

INCHI for HMDB0040388 (Columbaridione)

Structure for HMDB0040388 (Columbaridione)

3D Structure for HMDB0040388 (Columbaridione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra