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 22:07:02 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036929

Secondary Accession Numbers

HMDB36929

Metabolite Identification

Common Name

13-Hydroxydihydromelleolide

Description

13-Hydroxydihydromelleolide belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. Based on a literature review a small amount of articles have been published on 13-Hydroxydihydromelleolide.

Structure

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


  Mrv0541 05061309252D          

 30 33  0  0  0  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0036929
     RDKit          3D
13-Hydroxydihydromelleolide
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.8193    1.3967    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.3707    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.1669    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    2.1681    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    2.9719    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    1.3432   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    0.5323   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -0.3009   -2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.5347   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.3276   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.0622   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.3932   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.2277   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.3794   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.9058   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4455   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.0740   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.8955   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    1.3477    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8347    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    0.9655    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.5653    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.6378    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.4528    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.4173    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.0010    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.8044    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -4.1257    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9431   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -3.1831   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    0.4065    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    1.8059   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.0952    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    2.8293    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    3.5991    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.2953   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.3003   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.8300   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.7013   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -0.6912   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.5991   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -2.2423   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -1.7836   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.7411   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.7833   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.2409   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    3.2722    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    3.2609    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    3.0974    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    0.2366    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    1.9184    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    0.6059    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.1299    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.3027    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.3555    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -1.5587    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3763    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -2.8690    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -4.5683    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7077   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
  9  2  1  0
 29 13  1  0
 29 15  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061309252D          

 30 33  0  0  0  0            999 V2000
   -1.2154   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3497    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626   -0.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    1.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3570    1.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5497    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    1.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099    0.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5788    1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502   -0.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800    1.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    1.5425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  5  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036929

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3

> <INCHI_KEY>
ABFOJGYAILKEJB-UHFFFAOYSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.4801

> <EXACT_MASS>
418.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56598367193457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.7123356773333325

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.554032105589004

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697519014801244

> <JCHEM_PKA_STRONGEST_BASIC>
-2.771949516122305

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
110.48079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036929
     RDKit          3D
13-Hydroxydihydromelleolide
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.8193    1.3967    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.3707    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.1669    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    2.1681    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    2.9719    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    1.3432   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    0.5323   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -0.3009   -2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.5347   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.3276   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.0622   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.3932   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.2277   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.3794   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.9058   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4455   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.0740   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.8955   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    1.3477    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8347    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    0.9655    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.5653    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.6378    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.4528    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.4173    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.0010    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.8044    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -4.1257    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9431   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -3.1831   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    0.4065    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    1.8059   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.0952    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    2.8293    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    3.5991    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.2953   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.3003   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.8300   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.7013   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -0.6912   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.5991   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -2.2423   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -1.7836   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.7411   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.7833   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.2409   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    3.2722    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    3.2609    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    3.0974    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    0.2366    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    1.9184    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    0.6059    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.1299    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.3027    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.3555    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -1.5587    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3763    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -2.8690    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -4.5683    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7077   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
  9  2  1  0
 29 13  1  0
 29 15  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  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      -2.269  -2.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.023  -1.288   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.986   0.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.953  -0.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.224  -0.216   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.630   2.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.939   3.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.110  -0.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.195  -0.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.581   4.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.275   1.682   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.722  -0.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.400   3.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.677   1.256   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.128   2.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.038   0.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.376   1.012   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.675   0.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.227   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.493   0.158   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.499   0.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.758   1.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.680   1.832   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.042   4.440   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.178   1.599   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.080   3.170   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.280  -1.245   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.616   3.225   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.551   2.879   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.875   1.356   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   12   14                                                       
CONECT    6   14   15                                                       
CONECT    7   13   22                                                       
CONECT    8   16   20                                                       
CONECT    9   17   21                                                       
CONECT   10   13   24                                                       
CONECT   11   20   22                                                       
CONECT   12    1    5   18                                                  
CONECT   13    7   10   23                                                  
CONECT   14    5    6   25                                                  
CONECT   15    6   18   26                                                  
CONECT   16    8   21   22                                                  
CONECT   17    9   23   30                                                  
CONECT   18   12   15   19                                                  
CONECT   19   18   27   30                                                  
CONECT   20    2    3    8   11                                             
CONECT   21    4    9   16   23                                             
CONECT   22    7   11   16   28                                             
CONECT   23   13   17   21   29                                             
CONECT   24   10                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0036929
HETATM    1  C1  UNL     1       1.819   1.397   0.668  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.245   1.371   0.231  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.184   2.167   0.839  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.509   2.168   0.457  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.458   2.972   1.071  1.00  0.00           O  
HETATM    6  C5  UNL     1       5.893   1.343  -0.564  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.974   0.532  -1.194  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.407  -0.301  -2.239  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.649   0.535  -0.808  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.692  -0.328  -1.484  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.098  -1.062  -2.412  1.00  0.00           O  
HETATM   12  O4  UNL     1       1.347  -0.393  -1.167  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.432  -1.228  -1.823  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.712  -0.379  -2.393  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.627  -0.906  -1.309  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.888  -1.445  -1.962  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.835   0.074  -0.209  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.073   0.896  -0.301  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.319   1.348   1.144  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.079   2.835   1.237  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.686   0.966   1.614  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.312   0.565   1.998  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.077  -0.638   1.117  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.206  -1.453   1.041  1.00  0.00           O  
HETATM   25  C20 UNL     1      -0.880  -1.417   1.430  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.221  -2.001   0.438  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.013  -2.804   0.776  1.00  0.00           C  
HETATM   28  O6  UNL     1       0.821  -4.126   0.361  1.00  0.00           O  
HETATM   29  C23 UNL     1      -0.581  -1.943  -0.983  1.00  0.00           C  
HETATM   30  O7  UNL     1      -0.995  -3.183  -1.494  1.00  0.00           O  
HETATM   31  H1  UNL     1       1.475   0.407   1.022  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.176   1.806  -0.154  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.733   2.095   1.521  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.906   2.829   1.650  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.234   3.599   1.828  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.929   1.295  -0.916  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.375  -0.300  -2.518  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.931  -1.830  -2.618  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.529   0.701  -2.318  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.971  -0.691  -3.426  1.00  0.00           H  
HETATM   41  H11 UNL     1      -3.325  -0.599  -2.557  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.628  -2.242  -2.683  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.620  -1.784  -1.228  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.966   0.741  -0.084  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.976   1.783  -0.977  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.922   0.241  -0.633  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.430   3.272   0.258  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.760   3.261   2.010  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.028   3.097   1.443  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.180   0.237   0.933  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.289   1.918   1.666  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.637   0.606   2.663  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.357   1.130   2.035  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.723   0.303   2.971  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.046  -2.356   1.404  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.479  -1.559   2.436  1.00  0.00           H  
HETATM   57  H27 UNL     1       1.931  -2.376   0.388  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.143  -2.869   1.893  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.193  -4.568   0.988  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.209  -3.708  -1.828  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    9
CONECT    3    4   34
CONECT    4    5    6    6
CONECT    5   35
CONECT    6    7   36
CONECT    7    8    9    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   29   38
CONECT   14   15   39   40
CONECT   15   16   17   29
CONECT   16   41   42   43
CONECT   17   18   23   44
CONECT   18   19   45   46
CONECT   19   20   21   22
CONECT   20   47   48   49
CONECT   21   50   51   52
CONECT   22   23   53   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   26   56
CONECT   26   27   29
CONECT   27   28   57   58
CONECT   28   59
CONECT   29   30
CONECT   30   60
END

HMDB0036929
     RDKit          3D
13-Hydroxydihydromelleolide
 60 63  0  0  0  0  0  0  0  0999 V2000
    1.8193    1.3967    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    1.3707    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    2.1669    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    2.1681    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4579    2.9719    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    1.3432   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736    0.5323   -1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -0.3009   -2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.5347   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.3276   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -1.0622   -2.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.3932   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -1.2277   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7116   -0.3794   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.9058   -1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.4455   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.0740   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.8955   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    1.3477    1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    2.8347    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    0.9655    1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    0.5653    1.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765   -0.6378    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063   -1.4528    1.0414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -1.4173    1.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -2.0010    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -2.8044    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -4.1257    0.3606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.9431   -0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -3.1831   -1.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    0.4065    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755    1.8059   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    2.0952    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    2.8293    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    3.5991    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    1.2953   -0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -0.3003   -2.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -1.8300   -2.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    0.7013   -2.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -0.6912   -3.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -0.5991   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -2.2423   -2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -1.7836   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.7411   -0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.7833   -0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.2409   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    3.2722    0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    3.2609    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    3.0974    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796    0.2366    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893    1.9184    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370    0.6059    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    1.1299    2.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    0.3027    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456   -2.3555    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -1.5587    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306   -2.3763    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -2.8690    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -4.5683    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -3.7077   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
  9  2  1  0
 29 13  1  0
 29 15  1  0
 23 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 24 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2a,4a-Dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid	HMDB

Chemical Formula

C₂₃H₃₀O₇

Average Molecular Weight

418.4801

Monoisotopic Molecular Weight

418.199153314

IUPAC Name

2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

2a,4a-dihydroxy-3-(hydroxymethyl)-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

130396-92-8

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O

InChI Identifier

InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3

InChI Key

ABFOJGYAILKEJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
M-cresol
Resorcinol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic alcohol
Tertiary alcohol
Cyclobutanol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036929)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036929)

Source

Endogenous

Endogenous (HMDB: HMDB0036929)

Plant

Plant (HMDB: HMDB0036929)

Animal

Animal (HMDB: HMDB0036929)

Exogenous

Food

Food (HMDB: HMDB0036929)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036929)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036929)

Cellular process

Cell signaling (HMDB: HMDB0036929)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036929)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036929)

Nutrient

Nutrient (HMDB: HMDB0036929)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036929)

Emulsifier (HMDB: HMDB0036929)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	112 - 114 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	20.03 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	1.82	ALOGPS
logP	2.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.48 m³·mol⁻¹	ChemAxon
Polarizability	44.57 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]+	195.368	31661259
DarkChem	[M-H]-	193.969	31661259
DeepCCS	[M-2H]-	226.27	30932474
DeepCCS	[M+Na]+	201.412	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxydihydromelleolide	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3945.9	Standard polar	33892256
13-Hydroxydihydromelleolide	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3123.8	Standard non polar	33892256
13-Hydroxydihydromelleolide	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3422.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
13-Hydroxydihydromelleolide,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3464.7	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3397.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O	3355.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O	3325.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C	3365.4	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3400.7	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3265.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O	3353.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O	3316.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C	3333.3	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O	3310.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O	3284.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C	3309.6	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O	3222.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C	3270.3	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O	3337.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3218.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O	3315.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C	3328.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O	3255.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C	3287.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3273.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O	3228.6	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C	3271.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3262.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O	3269.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO)C12O[Si](C)(C)C	3307.3	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3286.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3266.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3258.7	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,5TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C12O[Si](C)(C)C	3295.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3680.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TBDMS,isomer #2	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3611.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TBDMS,isomer #3	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O	3590.7	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TBDMS,isomer #4	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3558.6	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,1TBDMS,isomer #5	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3598.6	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O	3821.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3748.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O	3809.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3780.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3789.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O	3738.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #6	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3720.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3749.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #8	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3706.6	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,2TBDMS,isomer #9	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3733.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O	3945.3	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #10	CC1=CC(O)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3899.4	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3923.5	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3946.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3933.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #5	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3962.2	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #6	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3956.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #7	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O	3858.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #8	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O[Si](C)(C)C(C)(C)C	3901.1	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,3TBDMS,isomer #9	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	3892.7	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O	4064.4	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO)C12O[Si](C)(C)C(C)(C)C	4109.0	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4091.9	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4108.8	Semi standard non polar	33892256
13-Hydroxydihydromelleolide,4TBDMS,isomer #5	CC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)OC1CC2(C)C3CC(C)(C)CC3(O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C12O[Si](C)(C)C(C)(C)C	4046.2	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 - 13-Hydroxydihydromelleolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0wmi-8960200000-0c6504efdcc3b0a5c509	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Hydroxydihydromelleolide GC-MS (3 TMS) - 70eV, Positive	splash10-014i-2009011000-c3048ae0213f8ed34ae4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 13-Hydroxydihydromelleolide 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 - 13-Hydroxydihydromelleolide 10V, Positive-QTOF	splash10-0udi-0232900000-f34e7e1fc050b60ffb0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 20V, Positive-QTOF	splash10-0ue9-0945500000-5c003a1ba19ad04afac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 40V, Positive-QTOF	splash10-0ue9-2940000000-e0bb3a3ffc2d52ca16dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 10V, Negative-QTOF	splash10-014i-0514900000-7e1c3f7a51f7da851ca7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 20V, Negative-QTOF	splash10-01ba-0948200000-e70d4901458d2ae94dab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 40V, Negative-QTOF	splash10-00di-1930000000-98712bfe8b1482fe2ce7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 10V, Negative-QTOF	splash10-014i-0201900000-901fdfec72f52d5f2077	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 20V, Negative-QTOF	splash10-00xr-2940300000-a1589371a86b3ab569a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 40V, Negative-QTOF	splash10-00yl-9610000000-d66822fdfb3750b7c41e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 10V, Positive-QTOF	splash10-0gc0-0561900000-116a868aaac1f2f56c2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 20V, Positive-QTOF	splash10-0ue9-7954300000-06eb054861532fc59a4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 13-Hydroxydihydromelleolide 40V, Positive-QTOF	splash10-0k9e-8900000000-03259b8c3c6812d8c1d8	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

FDB015898

KNApSAcK ID

C00021467

Chemspider ID

35014321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14707326

PDB ID

Not Available

ChEBI ID

175348

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1858211

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 13-Hydroxydihydromelleolide (HMDB0036929)

MOL for HMDB0036929 (13-Hydroxydihydromelleolide)

3D MOL for HMDB0036929 (13-Hydroxydihydromelleolide)

3D SDF for HMDB0036929 (13-Hydroxydihydromelleolide)

3D-SDF for HMDB0036929 (13-Hydroxydihydromelleolide)

PDB for HMDB0036929 (13-Hydroxydihydromelleolide)

3D PDB for HMDB0036929 (13-Hydroxydihydromelleolide)

SMILES for HMDB0036929 (13-Hydroxydihydromelleolide)

INCHI for HMDB0036929 (13-Hydroxydihydromelleolide)

Structure for HMDB0036929 (13-Hydroxydihydromelleolide)

3D Structure for HMDB0036929 (13-Hydroxydihydromelleolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra