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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:43 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036802

Secondary Accession Numbers

HMDB36802

Metabolite Identification

Common Name

Austroinulin

Description

Austroinulin 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 Austroinulin.

Structure

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

HMDB0036802
     RDKit          3D
Austroinulin
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.2898    2.0580   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.3816    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.0534    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -0.7708   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.7348    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.1966    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.4363   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.8308   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -2.8391    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.2373   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -2.0958   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -3.1286   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.9637   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -1.3905   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.4049   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.0409   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.5618   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.8053   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.5589    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.7647    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    0.2691    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.5017    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    1.8997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    3.1111    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    1.5651   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.9436    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -0.7513    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.7692   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.2202   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.8317    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.8568    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.6708    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.0290   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -3.5219    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -2.4472    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -3.5521    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.4456   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.5705    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -2.7762   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.9614   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -2.2950   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.0498   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    3.0812   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    2.9221    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.8212    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.7597   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.4504   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2008   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.2469    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -0.4464    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.2096    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.8224    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.6939    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.8327    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5559   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.3404    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    1.8637   -0.3612 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  7  1  0
 22 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END


  Mrv0541 05061309212D          

 23 24  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
    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
    2.8579    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
    2.8579   -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
  7  1  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036802

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-

> <INCHI_KEY>
JEZOMVOAWYLQAJ-LCYFTJDESA-N

> <FORMULA>
C20H34O3

> <MOLECULAR_WEIGHT>
322.4822

> <EXACT_MASS>
322.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5017770732006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.0966787186666656

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.261046135574457

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.924785576462067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3065859107281215

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
94.87379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036802
     RDKit          3D
Austroinulin
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.2898    2.0580   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.3816    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.0534    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -0.7708   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.7348    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.1966    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.4363   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.8308   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -2.8391    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.2373   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -2.0958   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -3.1286   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.9637   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -1.3905   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.4049   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.0409   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.5618   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.8053   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.5589    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.7647    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    0.2691    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.5017    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    1.8997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    3.1111    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    1.5651   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.9436    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -0.7513    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.7692   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.2202   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.8317    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.8568    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.6708    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.0290   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -3.5219    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -2.4472    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -3.5521    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.4456   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.5705    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -2.7762   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.9614   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -2.2950   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.0498   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    3.0812   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    2.9221    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.8212    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.7597   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.4504   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2008   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.2469    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -0.4464    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.2096    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.8224    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.6939    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.8327    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5559   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.3404    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    1.8637   -0.3612 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  7  1  0
 22 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  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       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.195   0.677   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   18                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7    1   13                                                       
CONECT    8   11   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    8   18                                                       
CONECT   12    8   19                                                       
CONECT   13    2    7    9                                                  
CONECT   14   10   19   20                                                  
CONECT   15   16   17   21                                                  
CONECT   16   15   18   19                                                  
CONECT   17   15   20   22                                                  
CONECT   18    3    4   11   16                                             
CONECT   19    5   12   14   16                                             
CONECT   20    6   14   17   23                                             
CONECT   21   15                                                            
CONECT   22   17                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0036802
HETATM    1  C1  UNL     1       5.290   2.058  -0.064  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.188   1.382   0.234  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.163  -0.053   0.043  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.387  -0.771  -0.495  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.075  -0.735   0.337  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.806  -0.197   0.866  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.631  -0.436  -0.065  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.315  -1.831  -0.360  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.717  -2.839   0.692  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.066  -2.237  -1.507  1.00  0.00           O  
HETATM   11  C10 UNL     1      -1.116  -2.096  -0.720  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.156  -3.129  -1.660  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.926  -0.964  -1.198  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.258  -1.390  -0.934  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.636   0.405  -0.692  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.922   1.041  -0.247  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.862   2.562  -0.107  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.054   0.805  -1.216  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.365   0.559   1.113  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.267   0.765   2.091  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.920   0.269   1.689  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.511   0.502   0.279  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.127   1.900   0.180  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.318   3.111   0.073  1.00  0.00           H  
HETATM   25  H2  UNL     1       6.186   1.565  -0.452  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.369   1.944   0.602  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.183  -0.751   0.255  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.098  -1.769  -0.819  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.748  -0.220  -1.392  1.00  0.00           H  
HETATM   30  H7  UNL     1       3.140  -1.832   0.161  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.937   0.857   1.119  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.611  -0.671   1.874  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.014   0.029  -1.042  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.535  -3.522   0.377  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.838  -2.447   1.701  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.168  -3.552   0.797  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.267  -1.446  -2.069  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.592  -2.571   0.197  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.707  -2.776  -2.493  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.891  -0.961  -2.329  1.00  0.00           H  
HETATM   41  H18 UNL     1      -3.336  -2.295  -1.283  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.306   1.050  -1.569  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.684   3.081  -1.058  1.00  0.00           H  
HETATM   44  H21 UNL     1      -2.359   2.922   0.776  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.957   2.821   0.101  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.617   1.760  -1.478  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.741   0.450  -2.212  1.00  0.00           H  
HETATM   48  H25 UNL     1      -4.897   0.201  -0.766  1.00  0.00           H  
HETATM   49  H26 UNL     1      -4.209   1.247   1.417  1.00  0.00           H  
HETATM   50  H27 UNL     1      -3.770  -0.446   1.137  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.538   0.210   3.044  1.00  0.00           H  
HETATM   52  H29 UNL     1      -2.156   1.822   2.446  1.00  0.00           H  
HETATM   53  H30 UNL     1      -0.204   0.694   2.431  1.00  0.00           H  
HETATM   54  H31 UNL     1      -0.905  -0.833   1.934  1.00  0.00           H  
HETATM   55  H32 UNL     1      -0.444   2.556  -0.527  1.00  0.00           H  
HETATM   56  H33 UNL     1       0.345   2.340   1.150  1.00  0.00           H  
HETATM   57  H34 UNL     1       1.124   1.864  -0.361  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5    5
CONECT    4   27   28   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8   22   33
CONECT    8    9   10   11
CONECT    9   34   35   36
CONECT   10   37
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   22   42
CONECT   16   17   18   19
CONECT   17   43   44   45
CONECT   18   46   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23
CONECT   23   55   56   57
END

HMDB0036802
     RDKit          3D
Austroinulin
 57 58  0  0  0  0  0  0  0  0999 V2000
    5.2898    2.0580   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.3816    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -0.0534    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   -0.7708   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.7348    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -0.1966    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -0.4363   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -1.8308   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -2.8391    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.2373   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159   -2.0958   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -3.1286   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -0.9637   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -1.3905   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    0.4049   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219    1.0409   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    2.5618   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    0.8053   -1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.5589    1.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2669    0.7647    2.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    0.2691    1.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.5017    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    1.8997    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    3.1111    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1856    1.5651   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    1.9436    0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830   -0.7513    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -1.7692   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479   -0.2202   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -1.8317    0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.8568    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.6708    1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139    0.0290   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346   -3.5219    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -2.4472    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1678   -3.5521    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672   -1.4456   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.5705    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -2.7762   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.9614   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -2.2950   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    1.0498   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842    3.0812   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3586    2.9221    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    2.8212    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171    1.7597   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413    0.4504   -2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    0.2008   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2092    1.2469    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -0.4464    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    0.2096    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    1.8224    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.6939    2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054   -0.8327    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445    2.5559   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.3404    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    1.8637   -0.3612 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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22  7  1  0
 22 15  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Austroinulin	MeSH

Chemical Formula

C₂₀H₃₄O₃

Average Molecular Weight

322.4822

Monoisotopic Molecular Weight

322.250794954

IUPAC Name

3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalene-1,2,3-triol

Traditional Name

3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalene-1,2,3-triol

CAS Registry Number

62868-75-1

SMILES

C\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C

InChI Identifier

InChI=1S/C20H34O3/c1-7-13(2)9-10-14-19(5)12-8-11-18(3,4)16(19)15(21)17(22)20(14,6)23/h7,9,14-17,21-23H,1,8,10-12H2,2-6H3/b13-9-

InChI Key

JEZOMVOAWYLQAJ-LCYFTJDESA-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

Diterpenoid
Labdane diterpenoid
Cyclitol or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036802)
Cell membrane (HMDB: HMDB0036802)

Cellular substructure

Extracellular (HMDB: HMDB0036802)
Membrane (HMDB: HMDB0036802)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036802)

Source

Endogenous

Endogenous (HMDB: HMDB0036802)

Animal

Animal (HMDB: HMDB0036802)

Exogenous

Food

Food (HMDB: HMDB0036802)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036802)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036802)

Cellular process

Cell signaling (HMDB: HMDB0036802)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036802)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036802)

Nutrient

Nutrient (HMDB: HMDB0036802)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036802)

Emulsifier (HMDB: HMDB0036802)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	74 - 77 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.55 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.43	ALOGPS
logP	3.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.87 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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]+	177.12	31661259
DarkChem	[M-H]-	173.055	31661259
DeepCCS	[M-2H]-	219.857	30932474
DeepCCS	[M+Na]+	195.084	30932474
AllCCS	[M+H]+	181.0	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	183.7	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	188.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austroinulin	C\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	3099.0	Standard polar	33892256
Austroinulin	C\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	2444.5	Standard non polar	33892256
Austroinulin	C\C(C=C)=C\CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC12C	2486.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austroinulin,1TMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C	2572.8	Semi standard non polar	33892256
Austroinulin,1TMS,isomer #2	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C)C(O)C2C(C)(C)CCCC21C	2573.8	Semi standard non polar	33892256
Austroinulin,1TMS,isomer #3	C=C/C(C)=C\CC1C(C)(O)C(O)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2583.8	Semi standard non polar	33892256
Austroinulin,2TMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O)C1(C)O[Si](C)(C)C	2531.7	Semi standard non polar	33892256
Austroinulin,2TMS,isomer #2	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2546.8	Semi standard non polar	33892256
Austroinulin,2TMS,isomer #3	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2C(C)(C)CCCC21C	2538.5	Semi standard non polar	33892256
Austroinulin,3TMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C	2575.7	Semi standard non polar	33892256
Austroinulin,1TBDMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O)C(O)C1(C)O[Si](C)(C)C(C)(C)C	2809.5	Semi standard non polar	33892256
Austroinulin,1TBDMS,isomer #2	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2C(C)(C)CCCC21C	2806.8	Semi standard non polar	33892256
Austroinulin,1TBDMS,isomer #3	C=C/C(C)=C\CC1C(C)(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	2824.9	Semi standard non polar	33892256
Austroinulin,2TBDMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O)C1(C)O[Si](C)(C)C(C)(C)C	2989.4	Semi standard non polar	33892256
Austroinulin,2TBDMS,isomer #2	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	2992.5	Semi standard non polar	33892256
Austroinulin,2TBDMS,isomer #3	C=C/C(C)=C\CC1C(C)(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2C(C)(C)CCCC21C	2998.8	Semi standard non polar	33892256
Austroinulin,3TBDMS,isomer #1	C=C/C(C)=C\CC1C2(C)CCCC(C)(C)C2C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1(C)O[Si](C)(C)C(C)(C)C	3248.3	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 - Austroinulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-08gi-1693000000-2ce581729144e9a0cf41	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austroinulin GC-MS (3 TMS) - 70eV, Positive	splash10-00di-4123490000-972170d907d3518cfd9a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austroinulin 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 - Austroinulin 10V, Positive-QTOF	splash10-00di-2039000000-57a147a7ce992d05312a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 20V, Positive-QTOF	splash10-0avr-9073000000-eca7f3bb9418c7203b70	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 40V, Positive-QTOF	splash10-0uxr-9230000000-eb96c212fed610a024a9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 10V, Negative-QTOF	splash10-00di-0019000000-45e6f06a780ade49f790	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 20V, Negative-QTOF	splash10-00di-0019000000-767aa8bbe338c94bb108	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 40V, Negative-QTOF	splash10-0670-3192000000-9b0dfc163a6cce5aeea3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 10V, Negative-QTOF	splash10-00di-0009000000-b168eca3bdaad036029c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 20V, Negative-QTOF	splash10-00di-0009000000-b3d6aea43b8b407788f0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 40V, Negative-QTOF	splash10-014i-4092000000-9c62a4b8f72562ad3d6e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 10V, Positive-QTOF	splash10-00di-1679000000-d7a236ee683ea43cec7a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 20V, Positive-QTOF	splash10-00di-5960000000-6ec3b890ab0fbb2c2b16	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austroinulin 40V, Positive-QTOF	splash10-05dl-9400000000-019b5c57ba47dee79484	2021-09-25	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

FDB015748

KNApSAcK ID

C00022748

Chemspider ID

13936970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19073908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857281

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 Austroinulin (HMDB0036802)

MOL for HMDB0036802 (Austroinulin)

3D MOL for HMDB0036802 (Austroinulin)

3D SDF for HMDB0036802 (Austroinulin)

3D-SDF for HMDB0036802 (Austroinulin)

PDB for HMDB0036802 (Austroinulin)

3D PDB for HMDB0036802 (Austroinulin)

SMILES for HMDB0036802 (Austroinulin)

INCHI for HMDB0036802 (Austroinulin)

Structure for HMDB0036802 (Austroinulin)

3D Structure for HMDB0036802 (Austroinulin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra