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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:52:45 UTC

Update Date

2022-03-07 02:54:40 UTC

HMDB ID

HMDB0035856

Secondary Accession Numbers

HMDB35856

Metabolite Identification

Common Name

11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide

Description

11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 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 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide.

Structure

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

  Mrv0541 02241210082D          

 26 29  0  0  0  0            999 V2000
   -2.4992   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END

HMDB0035856
     RDKit          3D
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3981   -2.2652   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.6825   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.7769   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.5548   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    0.8849   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.6487   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.9685    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.5461    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.1547    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -0.1524    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1425    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.5010    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.2933    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.3057    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -1.6001    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.8418   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.0207   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    0.2593   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.3776   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    0.1815    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.7166    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    2.0582    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.1462    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.5806    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2319    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.4515    3.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.4662   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0547   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -2.5930   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.0644   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.4321   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.9089   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    2.0639   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.7290    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    2.0002    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    2.9322    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.6145    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -4.2027    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -2.7657    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -3.6009    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -2.4455    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.4642    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -2.9222   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.4807   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.8516   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6892   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.1686   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.3754   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3472   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -0.8126    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.3502    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247    0.9800   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.9509    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.8989    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    2.1131   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.1436    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 21 14  1  0
 23  9  1  0
 25 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
M  END

  Mrv0541 02241210082D          

 26 29  0  0  0  0            999 V2000
   -2.4992   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600    2.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035856

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O4/c1-12(2)13-10-14-15-11-16-21(3,4)8-7-9-22(16,20(23)26-15)17(14)19(25-6)18(13)24-5/h10,12,15-16H,7-9,11H2,1-6H3

> <INCHI_KEY>
BMUVJFGCCPHXOJ-UHFFFAOYSA-N

> <FORMULA>
C22H30O4

> <MOLECULAR_WEIGHT>
358.4712

> <EXACT_MASS>
358.214409448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.689742726818096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
4.867082254333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600831143211221

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
100.3937

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035856
     RDKit          3D
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3981   -2.2652   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.6825   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.7769   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.5548   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    0.8849   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.6487   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.9685    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.5461    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.1547    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -0.1524    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1425    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.5010    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.2933    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.3057    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -1.6001    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.8418   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.0207   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    0.2593   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.3776   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    0.1815    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.7166    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    2.0582    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.1462    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.5806    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2319    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.4515    3.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.4662   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0547   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -2.5930   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.0644   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.4321   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.9089   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    2.0639   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.7290    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    2.0002    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    2.9322    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.6145    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -4.2027    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -2.7657    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -3.6009    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -2.4455    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.4642    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -2.9222   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.4807   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.8516   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6892   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.1686   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.3754   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3472   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -0.8126    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.3502    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247    0.9800   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.9509    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.8989    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    2.1131   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.1436    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 21 14  1  0
 23  9  1  0
 25 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.665  -0.866   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.665  -2.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.331  -3.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.000  -2.408   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000  -0.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.331  -0.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.667  -3.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.664  -2.408   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.664  -0.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667  -0.098   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.993  -0.098   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.993   1.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.664   2.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.667   1.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.000   0.676   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.667  -1.637   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.090   1.765   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.000   2.202   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.664   3.744   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.329   2.202   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.665   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.329   3.744   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.102  -4.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.561  -4.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.000   3.744   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.672   4.515   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23   24                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   15                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   10   13   18                                                  
CONECT   15    5   16   17                                                  
CONECT   16    8   15                                                       
CONECT   17   15                                                            
CONECT   18   14   25                                                       
CONECT   19   13   26                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0035856
HETATM    1  C1  UNL     1       3.398  -2.265  -1.759  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.088  -1.682  -0.556  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.166  -0.777  -0.179  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.573   0.555  -0.290  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.963   0.885  -0.568  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.179   1.649  -1.870  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.408   1.969   0.500  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.686   1.546   0.078  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.437   1.155   0.541  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.029  -0.152   0.642  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.903  -1.142   0.283  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.671  -2.501   0.323  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.063  -3.293   1.425  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.355  -0.306   1.111  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.976  -1.600   0.944  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.014  -1.842  -0.557  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.148  -1.021  -1.146  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.356   0.259  -0.408  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.506   1.378  -1.442  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.762   0.181   0.227  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.352   0.717   0.556  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.735   2.058   0.280  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.498   2.146   1.175  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.780   1.581   2.481  1.00  0.00           O  
HETATM   25  C22 UNL     1      -1.190   0.232   2.536  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.400  -0.452   3.516  1.00  0.00           O  
HETATM   27  H1  UNL     1       3.953  -1.466  -2.354  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.203  -3.055  -1.580  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.605  -2.593  -2.416  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.629   0.064  -0.459  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.921   2.432  -1.713  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.674   0.909  -2.596  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.274   2.064  -2.309  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.052   1.729   1.493  1.00  0.00           H  
HETATM   35  H9  UNL     1       5.509   2.000   0.426  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.990   2.932   0.057  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.907   2.615   0.034  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.621  -4.203   1.094  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.737  -2.766   2.126  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.152  -3.601   2.016  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.712  -2.445   1.553  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.091  -1.464   1.196  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.101  -2.922  -0.744  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.108  -1.481  -1.095  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.925  -0.852  -2.223  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.034  -1.689  -1.132  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.426   1.169  -2.022  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.661   1.375  -2.168  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.655   2.347  -0.962  1.00  0.00           H  
HETATM   50  H24 UNL     1      -5.232  -0.813   0.046  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.584   0.350   1.329  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.425   0.980  -0.100  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.970   0.951   1.512  1.00  0.00           H  
HETATM   54  H28 UNL     1      -2.381   2.899   0.504  1.00  0.00           H  
HETATM   55  H29 UNL     1      -1.330   2.113  -0.779  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.082   3.144   1.276  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    8
CONECT    5    6    7   30
CONECT    6   31   32   33
CONECT    7   34   35   36
CONECT    8    9    9   37
CONECT    9   10   23
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13
CONECT   13   38   39   40
CONECT   14   15   21   25
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   20   21
CONECT   19   47   48   49
CONECT   20   50   51   52
CONECT   21   22   53
CONECT   22   23   54   55
CONECT   23   24   56
CONECT   24   25
CONECT   25   26   26
END

HMDB0035856
     RDKit          3D
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3981   -2.2652   -1.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0877   -1.6825   -0.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -0.7769   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728    0.5548   -0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626    0.8849   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795    1.6487   -1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4081    1.9685    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    1.5461    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    1.1547    0.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -0.1524    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.1425    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -2.5010    0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -3.2933    1.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -0.3057    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -1.6001    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0141   -1.8418   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -1.0207   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    0.2593   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5062    1.3776   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    0.1815    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.7166    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    2.0582    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.1462    1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    1.5806    2.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    0.2319    2.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -0.4515    3.5158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534   -1.4662   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -3.0547   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -2.5930   -2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.0644   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.4321   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    0.9089   -2.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    2.0639   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.7290    1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5086    2.0002    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    2.9322    0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    2.6145    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207   -4.2027    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369   -2.7657    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520   -3.6009    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -2.4455    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.4642    1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -2.9222   -0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -1.4807   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249   -0.8516   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -1.6892   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    1.1686   -2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.3754   -2.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    2.3472   -0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318   -0.8126    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.3502    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4247    0.9800   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703    0.9509    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3809    2.8989    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    2.1131   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0823    3.1436    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 11  3  1  0
 21 14  1  0
 23  9  1  0
 25 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₄

Average Molecular Weight

358.4712

Monoisotopic Molecular Weight

358.214409448

IUPAC Name

3,4-dimethoxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

Traditional Name

5-isopropyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

CAS Registry Number

25460-12-2

SMILES

COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1

InChI Identifier

InChI=1S/C22H30O4/c1-12(2)13-10-14-15-11-16-21(3,4)8-7-9-22(16,20(23)26-15)17(14)19(25-6)18(13)24-5/h10,12,15-16H,7-9,11H2,1-6H3

InChI Key

BMUVJFGCCPHXOJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Phenanthrene
Benzopyran
Isochromane
2-benzopyran
Tetralin
Anisole
Alkyl aryl ether
Delta valerolactone
Delta_valerolactone
Benzenoid
Oxane
Carboxylic acid ester
Lactone
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035856)

Source

Endogenous

Endogenous (HMDB: HMDB0035856)

Plant

Plant (HMDB: HMDB0035856)

Animal

Animal (HMDB: HMDB0035856)

Exogenous

Food

Food (HMDB: HMDB0035856)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Beverages (FooDB: FOOD00870)

Exogenous (HMDB: HMDB0035856)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035856)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035856)

Lipid metabolism pathway (HMDB: HMDB0035856)

Cellular process

Cell signaling (HMDB: HMDB0035856)

Biochemical process

Lipid transport (HMDB: HMDB0035856)

Role

Biological role

Energy source (HMDB: HMDB0035856)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035856)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 - 156 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.3	ALOGPS
logP	4.87	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.39 m³·mol⁻¹	ChemAxon
Polarizability	39.69 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]+	183.844	31661259
DarkChem	[M-H]-	182.829	31661259
DeepCCS	[M-2H]-	223.841	30932474
DeepCCS	[M+Na]+	199.069	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide	COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1	3510.3	Standard polar	33892256
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide	COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1	2577.9	Standard non polar	33892256
11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide	COC1=C(OC)C2=C(C=C1C(C)C)C1CC3C(C)(C)CCCC23C(=O)O1	2715.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kg-3019000000-298f1adaa10c395e711d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 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 - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 10V, Positive-QTOF	splash10-0a4i-0009000000-94c609d78155c956c0a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 20V, Positive-QTOF	splash10-0aor-4019000000-2eac54b9cd44177e360a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 40V, Positive-QTOF	splash10-067l-9052000000-1a4b0ec1c24e0d18bf42	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 10V, Negative-QTOF	splash10-0a4i-0009000000-6577ed9b2ed770501a53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 20V, Negative-QTOF	splash10-0a4i-0009000000-5fa5849397407123887f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 40V, Negative-QTOF	splash10-03dm-1098000000-5475bebb746d3a5e2317	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 10V, Negative-QTOF	splash10-0a4i-0009000000-2f03955460468a98f0cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 20V, Negative-QTOF	splash10-0a4i-0019000000-4add1dd7a4984aef862b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 40V, Negative-QTOF	splash10-0bt9-1049000000-8cce75c8cbc873a875df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 10V, Positive-QTOF	splash10-0a4i-0009000000-b34674f7edc97c8ff638	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 20V, Positive-QTOF	splash10-0a4i-0009000000-3b11b5b8e7b6c1a821e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide 40V, Positive-QTOF	splash10-0a4l-6079000000-8688f89d2dba1164e0d7	2021-09-23	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

FDB014635

KNApSAcK ID

Not Available

Chemspider ID

2343219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14379074

PDB ID

Not Available

ChEBI ID

174807

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide (HMDB0035856)

MOL for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

3D MOL for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

3D SDF for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

3D-SDF for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

PDB for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

3D PDB for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

SMILES for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

INCHI for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

Structure for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

3D Structure for HMDB0035856 (11,12-Dimethoxy-8,11,13-abietatrien-20,7-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra