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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:46 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036803

Secondary Accession Numbers

HMDB36803

Metabolite Identification

Common Name

6-O-Acetylaustroinulin

Description

6-O-Acetylaustroinulin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on 6-O-Acetylaustroinulin.

Structure

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


  Mrv0541 05061309212D          

 26 27  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
M  END

HMDB0036803
     RDKit          3D
6-O-Acetylaustroinulin
 62 63  0  0  0  0  0  0  0  0999 V2000
    4.9166    0.6510    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0861    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.9337   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.2358   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.5575   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.6859   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.6357   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0436   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4565    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.8988   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    2.1145   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    3.4236   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    1.1630    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.0838   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.7536   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.6488   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    2.4869    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.1231    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.2382    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.0227    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -1.3396   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.5605    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -2.8903    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.7493   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -0.4218    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6899    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.6058    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.5363    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.9294    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.1393   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.5825   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.9394    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.1715   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    1.2210    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.3977   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.5077   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    3.5523    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.4694    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0009    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.9801   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    1.9501   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.0656   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.8117    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    1.0406   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.6915   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    1.3293   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.1526    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.9977    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.1828    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.9125    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.2562   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.5439   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.3696   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.5517    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -3.3132    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -3.6248   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -3.4703    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -2.0933   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6148   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.4624    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.1742    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.2235    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 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
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv0541 05061309212D          

 26 27  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036803

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-

> <INCHI_KEY>
COFSRJDBTTZNBZ-UVTDQMKNSA-N

> <FORMULA>
C22H36O4

> <MOLECULAR_WEIGHT>
364.5188

> <EXACT_MASS>
364.26135964

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51637598108718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.5378041290000004

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.609035385809435

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.953032240293837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3534386955422004

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.02529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036803
     RDKit          3D
6-O-Acetylaustroinulin
 62 63  0  0  0  0  0  0  0  0999 V2000
    4.9166    0.6510    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0861    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.9337   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.2358   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.5575   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.6859   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.6357   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0436   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4565    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.8988   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    2.1145   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    3.4236   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    1.1630    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.0838   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.7536   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.6488   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    2.4869    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.1231    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.2382    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.0227    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -1.3396   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.5605    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -2.8903    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.7493   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -0.4218    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6899    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.6058    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.5363    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.9294    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.1393   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.5825   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.9394    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.1715   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    1.2210    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.3977   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.5077   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    3.5523    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.4694    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0009    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.9801   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    1.9501   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.0656   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.8117    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    1.0406   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.6915   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    1.3293   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.1526    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.9977    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.1828    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.9125    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.2562   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.5439   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.3696   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.5517    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -3.3132    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -3.6248   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -3.4703    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -2.0933   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6148   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.4624    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.1742    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.2235    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 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
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.195   0.677   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8    1   14                                                       
CONECT    9   12   13                                                       
CONECT   10   11   14                                                       
CONECT   11   10   16                                                       
CONECT   12    9   20                                                       
CONECT   13    9   21                                                       
CONECT   14    2    8   10                                                  
CONECT   15    3   23   26                                                  
CONECT   16   11   21   22                                                  
CONECT   17   18   19   26                                                  
CONECT   18   17   20   21                                                  
CONECT   19   17   22   24                                                  
CONECT   20    4    5   12   18                                             
CONECT   21    6   13   16   18                                             
CONECT   22    7   16   19   25                                             
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25   22                                                            
CONECT   26   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0036803
HETATM    1  C1  UNL     1       4.917   0.651   1.766  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.574  -0.086   0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.180  -0.934  -0.221  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.801  -2.236  -0.636  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.111  -0.558  -0.957  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.417   0.686  -0.610  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.950   0.636  -0.446  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.499   2.044  -0.099  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.662   2.456   1.314  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.327   2.899  -0.865  1.00  0.00           O  
HETATM   11  C10 UNL     1      -0.906   2.114  -0.543  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.376   3.424  -0.333  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.744   1.163   0.282  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.955   1.084  -0.482  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.105   1.754  -0.175  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.337   1.649  -0.998  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.129   2.487   0.840  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.168  -0.123   0.660  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.128  -1.238   0.278  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.449  -1.023   1.039  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.416  -1.340  -1.174  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.615  -2.561   0.805  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.338  -2.890   0.171  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.435  -1.749  -0.430  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.278  -0.422   0.331  1.00  0.00           C  
HETATM   26  C22 UNL     1       1.081  -0.690   1.592  1.00  0.00           C  
HETATM   27  H1  UNL     1       4.361   1.606   1.972  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.720   0.536   2.482  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.671  -0.929   1.122  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.915  -2.139  -0.618  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.425  -2.582  -1.589  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.493  -2.939   0.182  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.804  -1.171  -1.822  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.924   1.221   0.235  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.609   1.398  -1.481  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.549   0.508  -1.520  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.367   3.552   1.343  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.706   2.469   1.671  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.061   2.001   2.035  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.962   2.980  -1.796  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.988   1.950  -1.625  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.055   4.066  -1.001  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.044   1.812   1.166  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.209   1.041  -1.897  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.566   2.692  -1.353  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.197   1.329  -0.374  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.201  -0.153   1.802  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.318  -0.998   0.356  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.384  -0.183   1.757  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.672  -1.913   1.710  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.505  -1.256  -1.372  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.955  -0.544  -1.803  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.155  -2.370  -1.548  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.615  -2.552   1.908  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.415  -3.313   0.517  1.00  0.00           H  
HETATM   56  H30 UNL     1      -0.514  -3.625  -0.651  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.287  -3.470   0.915  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.500  -2.093  -0.277  1.00  0.00           H  
HETATM   59  H33 UNL     1       0.317  -1.615  -1.507  1.00  0.00           H  
HETATM   60  H34 UNL     1       1.884  -1.462   1.423  1.00  0.00           H  
HETATM   61  H35 UNL     1       1.433   0.174   2.122  1.00  0.00           H  
HETATM   62  H36 UNL     1       0.359  -1.224   2.287  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4    5    5
CONECT    4   30   31   32
CONECT    5    6   33
CONECT    6    7   34   35
CONECT    7    8   25   36
CONECT    8    9   10   11
CONECT    9   37   38   39
CONECT   10   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   18   43
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   44   45   46
CONECT   18   19   25   47
CONECT   19   20   21   22
CONECT   20   48   49   50
CONECT   21   51   52   53
CONECT   22   23   54   55
CONECT   23   24   56   57
CONECT   24   25   58   59
CONECT   25   26
CONECT   26   60   61   62
END

HMDB0036803
     RDKit          3D
6-O-Acetylaustroinulin
 62 63  0  0  0  0  0  0  0  0999 V2000
    4.9166    0.6510    1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.0861    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.9337   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.2358   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.5575   -0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    0.6859   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    0.6357   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0436   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6624    2.4565    1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267    2.8988   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    2.1145   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762    3.4236   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    1.1630    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.0838   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051    1.7536   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3366    1.6488   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1287    2.4869    0.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677   -0.1231    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277   -1.2382    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4488   -1.0227    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -1.3396   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -2.5605    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -2.8903    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.7493   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -0.4218    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -0.6899    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.6058    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202    0.5363    2.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6713   -0.9294    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9152   -2.1393   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.5825   -1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.9394    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043   -1.1715   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    1.2210    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    1.3977   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    0.5077   -1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    3.5523    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    2.4694    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    2.0009    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    2.9801   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    1.9501   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553    4.0656   -1.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438    1.8117    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2090    1.0406   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5657    2.6915   -1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975    1.3293   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -0.1526    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179   -0.9977    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836   -0.1828    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6720   -1.9125    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -1.2562   -1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550   -0.5439   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.3696   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.5517    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -3.3132    0.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142   -3.6248   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -3.4703    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -2.0933   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -1.6148   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -1.4624    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.1742    2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -1.2235    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 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
 24 25  1  0
 25 26  1  0
 25  7  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6a-Acetoxy-12,14-labdadiene-7b,8b-diol	HMDB
Austroinulin 6-O-acetate	HMDB
2,3-Dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₆O₄

Average Molecular Weight

364.5188

Monoisotopic Molecular Weight

364.26135964

IUPAC Name

2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-1-yl acetate

Traditional Name

2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-1-yl acetate

CAS Registry Number

75207-46-4

SMILES

CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12

InChI Identifier

InChI=1S/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(26-15(3)23)19(24)22(16,7)25/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-

InChI Key

COFSRJDBTTZNBZ-UVTDQMKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036803)
Cell membrane (HMDB: HMDB0036803)

Cellular substructure

Extracellular (HMDB: HMDB0036803)
Membrane (HMDB: HMDB0036803)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036803)

Source

Endogenous

Endogenous (HMDB: HMDB0036803)

Animal

Animal (HMDB: HMDB0036803)

Exogenous

Food

Food (HMDB: HMDB0036803)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036803)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036803)

Cellular process

Cell signaling (HMDB: HMDB0036803)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036803)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036803)

Nutrient

Nutrient (HMDB: HMDB0036803)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036803)

Emulsifier (HMDB: HMDB0036803)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 174 °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	0.014 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.54	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.03 m³·mol⁻¹	ChemAxon
Polarizability	41.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.965	31661259
DarkChem	[M-H]-	181.781	31661259
DeepCCS	[M-2H]-	218.735	30932474
DeepCCS	[M+Na]+	193.963	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.5	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	197.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-O-Acetylaustroinulin	CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12	3205.8	Standard polar	33892256
6-O-Acetylaustroinulin	CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12	2450.1	Standard non polar	33892256
6-O-Acetylaustroinulin	CC(=O)OC1C(O)C(C)(O)C(C\C=C(\C)C=C)C2(C)CCCC(C)(C)C12	2552.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-O-Acetylaustroinulin,1TMS,isomer #1	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C	2607.9	Semi standard non polar	33892256
6-O-Acetylaustroinulin,1TMS,isomer #2	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C	2603.4	Semi standard non polar	33892256
6-O-Acetylaustroinulin,2TMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2634.5	Semi standard non polar	33892256
6-O-Acetylaustroinulin,1TBDMS,isomer #1	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)C2C(C)(C)CCCC21C	2840.4	Semi standard non polar	33892256
6-O-Acetylaustroinulin,1TBDMS,isomer #2	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O)C1(C)O[Si](C)(C)C(C)(C)C	2822.8	Semi standard non polar	33892256
6-O-Acetylaustroinulin,2TBDMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(OC(C)=O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3081.4	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 - 6-O-Acetylaustroinulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-1290000000-e996d4abb8134bb9a989	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Acetylaustroinulin GC-MS (2 TMS) - 70eV, Positive	splash10-00l6-4129700000-257509eefb7631963f15	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-O-Acetylaustroinulin 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 - 6-O-Acetylaustroinulin 10V, Positive-QTOF	splash10-014i-1009000000-6a3f7d44b58192312810	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Positive-QTOF	splash10-066r-9146000000-c1ce4c1745186ffc791f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Positive-QTOF	splash10-0udi-9132000000-66b447fe320c1e8acae8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Negative-QTOF	splash10-03di-2019000000-d3914c079dde0d2e4d1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Negative-QTOF	splash10-0mb9-2009000000-52105940e1bd9653c07a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Negative-QTOF	splash10-0a4i-9034000000-95dafe9ecf428e43f26e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Negative-QTOF	splash10-03di-4029000000-a53c22d6e97c67175f74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Negative-QTOF	splash10-0a4i-9043000000-589950dbf42bbe267c43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Negative-QTOF	splash10-066u-8091000000-306eb0d6cc916870f9e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 10V, Positive-QTOF	splash10-000i-0093000000-4d97a40853c2e5d0345a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 20V, Positive-QTOF	splash10-000i-4793000000-93c2ec5db87c1ef01a04	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-O-Acetylaustroinulin 40V, Positive-QTOF	splash10-0076-9200000000-618afca794e748e9906c	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

FDB015749

KNApSAcK ID

C00023176

Chemspider ID

35014253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752054

PDB ID

Not Available

ChEBI ID

172595

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 6-O-Acetylaustroinulin (HMDB0036803)

MOL for HMDB0036803 (6-O-Acetylaustroinulin)

3D MOL for HMDB0036803 (6-O-Acetylaustroinulin)

3D SDF for HMDB0036803 (6-O-Acetylaustroinulin)

3D-SDF for HMDB0036803 (6-O-Acetylaustroinulin)

PDB for HMDB0036803 (6-O-Acetylaustroinulin)

3D PDB for HMDB0036803 (6-O-Acetylaustroinulin)

SMILES for HMDB0036803 (6-O-Acetylaustroinulin)

INCHI for HMDB0036803 (6-O-Acetylaustroinulin)

Structure for HMDB0036803 (6-O-Acetylaustroinulin)

3D Structure for HMDB0036803 (6-O-Acetylaustroinulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra