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 19:19:05 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034475

Secondary Accession Numbers

HMDB34475

Metabolite Identification

Common Name

Hydroxyisonobilin

Description

Hydroxyisonobilin belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Hydroxyisonobilin.

Structure

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

  Mrv0541 05061307502D          

 26 27  0  0  0  0            999 V2000
    1.9154   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0034475
     RDKit          3D
Hydroxyisonobilin
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.0840    0.0190    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.4879    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.3405    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.5460   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.7041   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.3650    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.4851    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.1911   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.1330   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    1.2187    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5845    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.8876   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.3001   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.1853   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.5472   -2.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -3.5700   -3.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.4082   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -0.7122   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.6603   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.3107   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.7316   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.7082    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.3208    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.0486    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.1767    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.2354    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.6489    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.2027    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.0129    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.0146    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.5319    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.4993    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -1.0847   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.8568   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    1.0928    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    3.3180    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.5944    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    2.9631   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.2570   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -4.1904   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.9788   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.3035   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.1471   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    2.8352   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    3.0076   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3465   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.3609    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    0.8630   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    1.7791    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.6034    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.0042    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.3828    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

  Mrv0541 05061307502D          

 26 27  0  0  0  0            999 V2000
    1.9154   -3.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -2.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -3.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9012   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871   -0.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -0.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832   -0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099    0.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -2.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3551   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415   -1.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3652   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034475

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6-,12-8-

> <INCHI_KEY>
SDFKKMBWIQKUOQ-RXDMEISQSA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.4168

> <EXACT_MASS>
362.172938564

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2950698267573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
2.2074596116666667

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.2293772253737

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.181550199169072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00247494582655

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
97.26179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-3aH,4H,5H,7H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034475
     RDKit          3D
Hydroxyisonobilin
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.0840    0.0190    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.4879    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.3405    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.5460   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.7041   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.3650    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.4851    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.1911   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.1330   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    1.2187    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5845    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.8876   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.3001   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.1853   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.5472   -2.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -3.5700   -3.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.4082   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -0.7122   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.6603   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.3107   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.7316   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.7082    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.3208    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.0486    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.1767    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.2354    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.6489    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.2027    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.0129    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.0146    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.5319    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.4993    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -1.0847   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.8568   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    1.0928    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    3.3180    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.5944    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    2.9631   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.2570   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -4.1904   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.9788   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.3035   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.1471   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    2.8352   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    3.0076   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3465   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.3609    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    0.8630   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    1.7791    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.6034    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.0042    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.3828    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  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       3.575  -7.412   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.008  -5.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.527  -5.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.328   1.925   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.270  -4.150   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.056  -7.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.464  -3.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.833   0.983   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.416  -0.957   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.512  -5.722   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.983  -3.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.352   0.734   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.198  -2.611   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.959  -2.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.896  -0.707   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.920  -1.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.857  -0.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.400  -1.649   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.488  -4.531   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.089  -1.765   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.479  -2.647   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.872   0.484   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.008  -4.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.530  -2.309   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.944  -3.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.682  -0.280   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    1   10                                                       
CONECT    7   11   16                                                       
CONECT    8   12   17                                                       
CONECT    9   14   15                                                       
CONECT   10    2    6   19                                                  
CONECT   11    3    7   14                                                  
CONECT   12    4    8   15                                                  
CONECT   13    5   18   20                                                  
CONECT   14    9   11   21                                                  
CONECT   15    9   12   22                                                  
CONECT   16    7   18   25                                                  
CONECT   17    8   18   26                                                  
CONECT   18   13   16   17                                                  
CONECT   19   10   23   25                                                  
CONECT   20   13   24   26                                                  
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   16   19                                                       
CONECT   26   17   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0034475
HETATM    1  C1  UNL     1      -0.084   0.019   3.084  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.723  -0.488   2.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.168  -1.341   1.088  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.416  -0.546  -0.051  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.825  -0.704  -0.125  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.713   0.365   0.022  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.190   1.485   0.225  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.152   0.191  -0.055  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.781  -1.133  -0.295  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.962   1.219   0.087  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.446   2.585   0.330  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.147  -0.888  -1.381  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.023  -2.300  -1.769  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.907  -3.185  -1.356  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.030  -2.547  -2.751  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.210  -3.570  -3.466  1.00  0.00           O  
HETATM   17  O4  UNL     1       1.836  -1.408  -2.762  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.639  -0.712  -1.505  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.051   0.660  -1.753  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.850   1.311  -0.957  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.201   2.732  -1.329  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.396   0.708   0.252  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.668   1.321   0.443  1.00  0.00           O  
HETATM   24  C19 UNL     1       2.552   1.049   1.479  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.176  -0.177   2.265  1.00  0.00           C  
HETATM   26  O6  UNL     1       2.976  -1.235   1.833  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.241   0.649   3.903  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.139  -0.203   3.020  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.640  -2.013   1.461  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.987  -2.015   0.761  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.239   0.532   0.133  1.00  0.00           H  
HETATM   32  H6  UNL     1      -5.166  -1.499   0.681  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.637  -1.085  -0.982  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.062  -1.857  -0.730  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.061   1.093   0.029  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.283   3.318   0.420  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.911   2.594   1.319  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.826   2.963  -0.500  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.330  -0.257  -2.149  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.886  -4.190  -1.752  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.673  -2.979  -0.632  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.213  -1.304  -0.803  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.655   1.147  -2.660  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.242   2.835  -2.427  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.143   3.008  -0.854  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.340   3.346  -0.989  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.636  -0.361   0.219  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.299   0.863  -0.167  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.099   1.779   2.110  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.667   1.603   1.104  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.448   0.004   3.325  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.756  -1.383   2.442  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   25
CONECT    3    4   29   30
CONECT    4    5   12   31
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   10
CONECT    9   32   33   34
CONECT   10   11   35
CONECT   11   36   37   38
CONECT   12   13   18   39
CONECT   13   14   14   15
CONECT   14   40   41
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   49   50
CONECT   25   26   51
CONECT   26   52
END

HMDB0034475
     RDKit          3D
Hydroxyisonobilin
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.0840    0.0190    3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -0.4879    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.3405    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157   -0.5460   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -0.7041   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    0.3650    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.4851    0.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.1911   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -1.1330   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9618    1.2187    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    2.5845    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -0.8876   -1.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.3001   -1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -3.1853   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -2.5472   -2.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -3.5700   -3.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -1.4082   -2.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -0.7122   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506    0.6603   -1.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    1.3107   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.7316   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    0.7082    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6683    1.3208    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    1.0486    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.1767    2.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -1.2354    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    0.6489    3.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1386   -0.2027    3.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.0129    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.0146    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    0.5319    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.4993    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374   -1.0847   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -1.8568   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0606    1.0928    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    3.3180    0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.5944    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8258    2.9631   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.2570   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -4.1904   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -2.9788   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131   -1.3035   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    1.1471   -2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423    2.8352   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425    3.0076   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397    3.3465   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   -0.3609    0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994    0.8630   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987    1.7791    2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6674    1.6034    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.0042    3.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -1.3828    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 13 14  2  3
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 18 12  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,9-Dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3ah,4H,5H,6H,7H,8H,9H,11ah-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoic acid	HMDB
Hydroxyisonobilin	MeSH

Chemical Formula

C₂₀H₂₆O₆

Average Molecular Weight

362.4168

Monoisotopic Molecular Weight

362.172938564

IUPAC Name

7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-2H,3H,3aH,4H,5H,6H,7H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

Traditional Name

7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-3aH,4H,5H,7H,8H,9H,11aH-cyclodeca[b]furan-4-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6-,12-8-

InChI Key

SDFKKMBWIQKUOQ-RXDMEISQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Germacrane sesquiterpenoid
Sesquiterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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: HMDB0034475)

Source

Endogenous

Endogenous (HMDB: HMDB0034475)

Plant

Plant (HMDB: HMDB0034475)

Animal

Animal (HMDB: HMDB0034475)

Exogenous

Food

Food (HMDB: HMDB0034475)

Herb and spice

Herb

Roman camomile (FooDB: FOOD00046)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034475)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034475)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034475)

Lipid metabolism pathway (HMDB: HMDB0034475)

Cellular process

Cell signaling (HMDB: HMDB0034475)

Biochemical process

Lipid transport (HMDB: HMDB0034475)

Role

Biological role

Energy source (HMDB: HMDB0034475)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034475)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	144 - 146 °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	0.87 g/L	ALOGPS
logP	1.05	ALOGPS
logP	2.21	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.26 m³·mol⁻¹	ChemAxon
Polarizability	38.3 Å³	ChemAxon
Number of Rings	2	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]+	187.188	31661259
DarkChem	[M-H]-	183.446	31661259
DeepCCS	[M-2H]-	221.743	30932474
DeepCCS	[M+Na]+	196.971	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.4	32859911
AllCCS	[M+NH4]+	191.7	32859911
AllCCS	[M+Na]+	192.4	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.8	32859911
AllCCS	[M+HCOO]-	189.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyisonobilin	C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12	3998.1	Standard polar	33892256
Hydroxyisonobilin	C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12	2753.0	Standard non polar	33892256
Hydroxyisonobilin	C\C=C(\C)C(=O)OC1CC(=C)C(O)CC(O)\C(C)=C/C2OC(=O)C(=C)C12	2854.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyisonobilin,1TMS,isomer #1	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O)CC1O[Si](C)(C)C	2795.4	Semi standard non polar	33892256
Hydroxyisonobilin,1TMS,isomer #2	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O[Si](C)(C)C)CC1O	2785.6	Semi standard non polar	33892256
Hydroxyisonobilin,2TMS,isomer #1	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O[Si](C)(C)C)CC1O[Si](C)(C)C	2806.9	Semi standard non polar	33892256
Hydroxyisonobilin,1TBDMS,isomer #1	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O)CC1O[Si](C)(C)C(C)(C)C	3009.1	Semi standard non polar	33892256
Hydroxyisonobilin,1TBDMS,isomer #2	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O[Si](C)(C)C(C)(C)C)CC1O	3004.8	Semi standard non polar	33892256
Hydroxyisonobilin,2TBDMS,isomer #1	C=C1CC(OC(=O)/C(C)=C\C)C2C(=C)C(=O)OC2/C=C(/C)C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3227.0	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 - Hydroxyisonobilin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kaj-9025000000-a1fd8029e4dbf040ad37	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyisonobilin GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-9000300000-2c70542746ab48d0bcea	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyisonobilin 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 - Hydroxyisonobilin 10V, Positive-QTOF	splash10-01ot-1039000000-f3b6b91f9fe696654226	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 20V, Positive-QTOF	splash10-01rt-7095000000-51f851d4f3e5022afe69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 40V, Positive-QTOF	splash10-0ue9-9120000000-6f6c5500be7bff6660b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 10V, Negative-QTOF	splash10-03di-0019000000-1dee2542a565c18efbbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 20V, Negative-QTOF	splash10-03dm-4049000000-78efa0c1ea15536f1f50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 40V, Negative-QTOF	splash10-0f9t-9660000000-8050d975b30ea939f2e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 10V, Negative-QTOF	splash10-03dj-7097000000-c6c7420c3167fa964de0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 20V, Negative-QTOF	splash10-0002-9030000000-19839d22b309ab6234d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 40V, Negative-QTOF	splash10-052b-9060000000-ba5a82d7687529b230b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 10V, Positive-QTOF	splash10-03dj-0090000000-645dd615338115c4aacd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 20V, Positive-QTOF	splash10-01ot-0090000000-473480f90018fdd7eff2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyisonobilin 40V, Positive-QTOF	splash10-0002-1090000000-beb50ef198bee56f596d	2021-09-25	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

FDB012885

KNApSAcK ID

Not Available

Chemspider ID

35013722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751567

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

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 Hydroxyisonobilin (HMDB0034475)

MOL for HMDB0034475 (Hydroxyisonobilin)

3D MOL for HMDB0034475 (Hydroxyisonobilin)

3D SDF for HMDB0034475 (Hydroxyisonobilin)

3D-SDF for HMDB0034475 (Hydroxyisonobilin)

PDB for HMDB0034475 (Hydroxyisonobilin)

3D PDB for HMDB0034475 (Hydroxyisonobilin)

SMILES for HMDB0034475 (Hydroxyisonobilin)

INCHI for HMDB0034475 (Hydroxyisonobilin)

Structure for HMDB0034475 (Hydroxyisonobilin)

3D Structure for HMDB0034475 (Hydroxyisonobilin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra