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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:04:28 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035130

Secondary Accession Numbers

HMDB35130

Metabolite Identification

Common Name

Pinusolide

Description

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

Structure

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


  Mrv1652309272006282D          

 26 28  0  0  0  0            999 V2000
 9999.637010000.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.924710000.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.210610000.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.677810002.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4984 9999.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9248 9999.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2103 9999.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2103 9998.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9248 9998.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3506 9999.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6361 9999.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0651 9999.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228210001.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.560810002.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.815710003.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.640710003.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.895610002.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6374 9997.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0648 9998.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6364 9998.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.8667 9997.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8244 9997.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3507 9998.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.6822 9997.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1983 9996.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5673 9996.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  4  2  0  0  0  0
  3 13  1  0  0  0  0
  6  2  1  6  0  0  0
  7  5  2  0  0  0  0
  6 11  1  0  0  0  0
 11  1  1  6  0  0  0
 20 18  1  1  0  0  0
 23 21  1  6  0  0  0
 23 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  0  0  0  0
  9 20  1  0  0  0  0
M  END

HMDB0035130
     RDKit          3D
Pinusolide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3282   -3.0270   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -1.8871   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -1.7989    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.8259    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.7489    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7216   -0.2999   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083   -1.3779    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.9433    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5353    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    1.4696    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    2.6580    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3230   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.0058   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.5311   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1085   -1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4033    1.3812   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -0.6479   -0.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546    0.2895   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.4271   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.4538    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    0.9352   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    1.7725    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.7471    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.9610    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.7115    2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.0844   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -3.9629   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.4512    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -2.8230    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.3241    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.1220    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8481   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.1557    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -2.3814    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.2120    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.4776    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    3.3552    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    3.1908    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.2778   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    0.4597   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.5214   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.0738   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.6193   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -0.0510   -3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.6492   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.8349   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    1.8593   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.8945   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.5388    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.2274   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.3979    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.5797   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    0.7421   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    1.3867    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.8181    0.4233 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  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 17  2  1  0
 24 20  1  0
 15  5  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END


  Mrv1652309272006282D          

 26 28  0  0  0  0            999 V2000
 9999.637010000.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.924710000.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.210610000.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.677810002.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4984 9999.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9248 9999.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2103 9999.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2103 9998.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9248 9998.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3506 9999.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6361 9999.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0651 9999.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228210001.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.560810002.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.815710003.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.640710003.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.895610002.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6374 9997.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0648 9998.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6364 9998.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.8667 9997.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8244 9997.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3507 9998.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.6822 9997.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1983 9996.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5673 9996.6922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  4  2  0  0  0  0
  3 13  1  0  0  0  0
  6  2  1  6  0  0  0
  7  5  2  0  0  0  0
  6 11  1  0  0  0  0
 11  1  1  6  0  0  0
 20 18  1  1  0  0  0
 23 21  1  6  0  0  0
 23 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  2  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035130

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1

> <INCHI_KEY>
WTKBZJAWPZXKJU-NLEAXPPASA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94273709565878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.586394158333334

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.394091497512228

> <JCHEM_PKA_STRONGEST_BASIC>
-6.670696523422023

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
96.76509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035130
     RDKit          3D
Pinusolide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3282   -3.0270   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -1.8871   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -1.7989    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.8259    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.7489    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7216   -0.2999   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083   -1.3779    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.9433    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5353    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    1.4696    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    2.6580    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3230   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.0058   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.5311   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1085   -1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4033    1.3812   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -0.6479   -0.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546    0.2895   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.4271   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.4538    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    0.9352   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    1.7725    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.7471    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.9610    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.7115    2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.0844   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -3.9629   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.4512    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -2.8230    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.3241    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.1220    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8481   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.1557    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -2.3814    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.2120    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.4776    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    3.3552    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    3.1908    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.2778   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    0.4597   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.5214   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.0738   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.6193   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -0.0510   -3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.6492   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.8349   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    1.8593   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.8945   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.5388    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.2274   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.3979    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.5797   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    0.7421   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    1.3867    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.8181    0.4233 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  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 17  2  1  0
 24 20  1  0
 15  5  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.9898666.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6598667.758   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8663.3268668.531   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8666.0658670.536   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8661.9978666.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8664.6608666.209   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.3268665.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.3268663.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.6608663.129   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.3218666.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8665.9878665.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.6558665.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.3598670.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8662.1138670.992   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.5898672.457   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8664.1298672.457   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8664.6058670.992   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0    8665.9908662.568   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0    8668.6548663.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.9888663.898   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.2858661.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8666.3398661.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8667.3218663.129   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8669.8078662.161   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0    8670.7708660.959   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0    8667.7268660.492   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    6                                                       
CONECT    3    2   13                                                       
CONECT    4   17                                                            
CONECT    5    7                                                            
CONECT    6    7    2   11                                                  
CONECT    7    6    8    5                                                  
CONECT    8    7    9                                                       
CONECT    9    8   20                                                       
CONECT   10   11   12                                                       
CONECT   11   10    6    1   20                                             
CONECT   12   10   19                                                       
CONECT   13   14   17    3                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   13   16    4                                                  
CONECT   18   20                                                            
CONECT   19   23   12                                                       
CONECT   20   18   23   11    9                                             
CONECT   21   23   24   26                                                  
CONECT   22   23                                                            
CONECT   23   21   22   19   20                                             
CONECT   24   21   25                                                       
CONECT   25   24                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0035130
HETATM    1  C1  UNL     1       1.328  -3.027  -0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.947  -1.887  -0.123  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.487  -1.799   1.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.689  -0.826   1.378  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.309  -0.749   0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.722  -0.300  -0.024  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.508  -1.378   0.776  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.020   0.943   0.720  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.147   1.535   1.374  1.00  0.00           O  
HETATM   10  O2  UNL     1      -4.296   1.470   0.698  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.531   2.658   1.426  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.323  -0.323  -1.388  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.420  -0.006  -2.530  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.019  -0.531  -2.369  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.435  -0.109  -1.009  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.403   1.381  -1.031  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.977  -0.648  -0.944  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.955   0.289  -0.312  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.310  -0.427  -0.315  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.340   0.454   0.304  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.456   0.935  -0.220  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.174   1.773   0.777  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.385   1.747   1.941  1.00  0.00           O  
HETATM   24  C21 UNL     1       4.285   0.961   1.671  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.358   0.711   2.485  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.665  -3.084  -1.687  1.00  0.00           H  
HETATM   27  H2  UNL     1       1.328  -3.963  -0.106  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.282  -1.451   1.972  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.197  -2.823   1.593  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.426  -1.324   2.041  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.394   0.122   1.818  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.359  -1.848  -0.314  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.451  -1.156   1.861  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.184  -2.381   0.498  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.567  -1.212   0.487  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.046   2.478   2.382  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.092   3.355   0.752  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.577   3.191   1.662  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.856  -1.278  -1.572  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.139   0.460  -1.394  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.840  -0.521  -3.437  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.432   1.074  -2.785  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.983  -1.619  -2.411  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.382  -0.051  -3.133  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.180   1.649  -1.969  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.099   1.835  -0.143  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.385   1.859  -1.223  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.330  -0.895  -1.990  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.680   0.539   0.709  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.113   1.227  -0.872  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.228  -1.398   0.199  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.582  -0.580  -1.378  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.782   0.742  -1.215  1.00  0.00           H  
HETATM   54  H29 UNL     1       7.165   1.387   1.032  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.304   2.818   0.423  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   17
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   15   32
CONECT    6    7    8   12
CONECT    7   33   34   35
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   36   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   17
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   21   24
CONECT   21   22   53
CONECT   22   23   54   55
CONECT   23   24
CONECT   24   25   25
END

HMDB0035130
     RDKit          3D
Pinusolide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3282   -3.0270   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -1.8871   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4874   -1.7989    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.8259    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093   -0.7489    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7216   -0.2999   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5083   -1.3779    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.9433    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.5353    1.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957    1.4696    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311    2.6580    1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.3230   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -0.0058   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -0.5311   -2.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -0.1085   -1.0091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4033    1.3812   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -0.6479   -0.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9546    0.2895   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.4271   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.4538    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    0.9352   -0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    1.7725    0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    1.7471    1.9407 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.9610    1.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3578    0.7115    2.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -3.0844   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -3.9629   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.4512    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -2.8230    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265   -1.3241    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.1220    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590   -1.8481   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -1.1557    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -2.3814    0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -1.2120    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462    2.4776    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0923    3.3552    0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    3.1908    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555   -1.2778   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1392    0.4597   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -0.5214   -3.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315    1.0738   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.6193   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3823   -0.0510   -3.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    1.6492   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    1.8349   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3850    1.8593   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -0.8945   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    0.5388    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    1.2274   -0.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.3979    0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -0.5797   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    0.7421   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1648    1.3867    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    2.8181    0.4233 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  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 17  2  1  0
 24 20  1  0
 15  5  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₄

Average Molecular Weight

346.467

Monoisotopic Molecular Weight

346.214409446

IUPAC Name

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-2,5-dihydrofuran-3-yl)ethyl]-decahydronaphthalene-1-carboxylate

Traditional Name

methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[2-(2-oxo-5H-furan-3-yl)ethyl]-hexahydro-2H-naphthalene-1-carboxylate

CAS Registry Number

31685-80-0

SMILES

[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC

InChI Identifier

InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1

InChI Key

WTKBZJAWPZXKJU-NLEAXPPASA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Clerodane diterpenoid
Diterpenoid
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

diterpene lactone (CHEBI:69237 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0035130)
Cell membrane (HMDB: HMDB0035130)

Cellular substructure

Extracellular (HMDB: HMDB0035130)
Membrane (HMDB: HMDB0035130)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035130)

Source

Endogenous

Endogenous (HMDB: HMDB0035130)

Plant

Plant (HMDB: HMDB0035130)

Animal

Animal (HMDB: HMDB0035130)

Exogenous

Food

Food (HMDB: HMDB0035130)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035130)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035130)

Cellular process

Cell signaling (HMDB: HMDB0035130)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035130)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035130)

Nutrient

Nutrient (HMDB: HMDB0035130)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035130)

Emulsifier (HMDB: HMDB0035130)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 - 84 °C	Not Available
Boiling Point	465.30 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.520 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.56	ALOGPS
logP	4.59	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.39	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.77 m³·mol⁻¹	ChemAxon
Polarizability	38.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	222.905	30932474
DeepCCS	[M+Na]+	198.389	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	190.7	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinusolide	[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC	3260.3	Standard polar	33892256
Pinusolide	[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC	2491.5	Standard non polar	33892256
Pinusolide	[H][C@@]12CCC(=C)[C@H](CCC3=CCOC3=O)[C@@]1(C)CCC[C@]2(C)C(=O)OC	2815.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pinusolide 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 - Pinusolide 10V, Negative-QTOF	splash10-01ot-0009000000-64a332dbacac8ef209e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinusolide 20V, Negative-QTOF	splash10-0002-0039000000-2291cff93c989f0dc195	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinusolide 40V, Negative-QTOF	splash10-052e-2292000000-74b73b0b65ad64934dae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinusolide 10V, Positive-QTOF	splash10-000i-0295000000-7a4f136cbfe5aef399c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinusolide 20V, Positive-QTOF	splash10-00bi-0921000000-0dd3182898b3da128967	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinusolide 40V, Positive-QTOF	splash10-00fr-2920000000-7de9e126a77d96909cd4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00022771

Chemspider ID

142040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161721

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1402371

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 Pinusolide (HMDB0035130)

MOL for HMDB0035130 (Pinusolide)

3D MOL for HMDB0035130 (Pinusolide)

3D SDF for HMDB0035130 (Pinusolide)

3D-SDF for HMDB0035130 (Pinusolide)

PDB for HMDB0035130 (Pinusolide)

3D PDB for HMDB0035130 (Pinusolide)

SMILES for HMDB0035130 (Pinusolide)

INCHI for HMDB0035130 (Pinusolide)

Structure for HMDB0035130 (Pinusolide)

3D Structure for HMDB0035130 (Pinusolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra