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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:07 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030157

Secondary Accession Numbers

HMDB30157

Metabolite Identification

Common Name

Austalide K

Description

Austalide K belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Austalide K is a mycotoxin of the food storage mould (Aspergillus ustus. Austalide K is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061305022D          

 30 34  0  0  0  0            999 V2000
    4.1749    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    4.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    5.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    5.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
M  END

HMDB0030157
     RDKit          3D
Austalide K
 62 66  0  0  0  0  0  0  0  0999 V2000
    3.2494    3.6732   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.6073    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.2965    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.5374   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7715   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.3572   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.7673   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.6005    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.7213    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2088    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    2.3798    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.1746    0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.9913    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.4682   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.2417   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -2.3406    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.6032   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.6035   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.1409   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.1244    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.3908   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    1.0279   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -0.1811    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.8001    2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.5103    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.4346    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    0.7024   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.8810   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.1023    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.1246   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    4.2354    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.3895    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    3.2958   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -2.9848   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.4092    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -3.0196   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -1.8137    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3457   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.9590    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -3.2710    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -2.6183    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.6136   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.8404   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -2.0619   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -2.1603    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.1881   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2922    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -1.2563    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -1.4283   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    0.7034   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    1.3168   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287    1.8717    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.1497    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.1345    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.3400    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.8079    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6787   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.5407   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    2.3083   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.0114    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.9331    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.4916   -1.1852 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  3  1  0
 29 15  1  0
 30  4  1  0
 13  8  1  0
 27 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
M  END


  Mrv0541 05061305022D          

 30 34  0  0  0  0            999 V2000
    4.1749    2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    2.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038    4.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    4.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    4.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    4.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616    3.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038    3.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    3.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578    4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5904    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    5.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    5.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865    2.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 15  1  0  0  0  0
 20 13  1  0  0  0  0
 20 14  2  0  0  0  0
 21 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  2  0  0  0  0
 28  6  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030157

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3

> <INCHI_KEY>
JCUWKPURUZEBFJ-UHFFFAOYSA-N

> <FORMULA>
C25H32O5

> <MOLECULAR_WEIGHT>
412.5186

> <EXACT_MASS>
412.224974134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91893827908703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.995255382333334

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189320680349983

> <JCHEM_PKA_STRONGEST_BASIC>
-4.594874051197704

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
114.05649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030157
     RDKit          3D
Austalide K
 62 66  0  0  0  0  0  0  0  0999 V2000
    3.2494    3.6732   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.6073    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.2965    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.5374   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7715   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.3572   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.7673   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.6005    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.7213    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2088    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    2.3798    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.1746    0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.9913    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.4682   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.2417   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -2.3406    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.6032   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.6035   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.1409   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.1244    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.3908   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    1.0279   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -0.1811    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.8001    2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.5103    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.4346    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    0.7024   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.8810   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.1023    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.1246   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    4.2354    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.3895    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    3.2958   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -2.9848   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.4092    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -3.0196   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -1.8137    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3457   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.9590    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -3.2710    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -2.6183    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.6136   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.8404   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -2.0619   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -2.1603    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.1881   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2922    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -1.2563    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -1.4283   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    0.7034   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    1.3168   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287    1.8717    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.1497    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.1345    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.3400    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.8079    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6787   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.5407   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    2.3083   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.0114    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.9331    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.4916   -1.1852 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
  9  3  1  0
 29 15  1  0
 30  4  1  0
 13  8  1  0
 27 19  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 30 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       7.793   4.124   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.255   5.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.638   6.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.585   8.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.726   3.882   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.374  11.169   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.761   4.715   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.380   9.192   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.102   8.776   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.243   4.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.067   7.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.052   6.593   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.413   5.616   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.550   7.525   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.515   6.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.380   6.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.965   6.867   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.483   8.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.135   8.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.930   6.033   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.652   8.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.436   9.007   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.102   6.624   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.483   7.283   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.345   5.374   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.965   8.533   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.535  10.544   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.272  10.093   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.621   8.024   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.828   4.958   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   28                                                            
CONECT    7   10   16                                                       
CONECT    8    9   18                                                       
CONECT    9    8   24                                                       
CONECT   10    7   25                                                       
CONECT   11   14   17                                                       
CONECT   12   15   29                                                       
CONECT   13    1   15   20                                                  
CONECT   14   11   20   21                                                  
CONECT   15   12   13   19                                                  
CONECT   16    7   23   24                                                  
CONECT   17   11   24   25                                                  
CONECT   18    8   23   26                                                  
CONECT   19   15   21   22                                                  
CONECT   20   13   14   30                                                  
CONECT   21   14   19   28                                                  
CONECT   22   19   27   29                                                  
CONECT   23    2    3   16   18                                             
CONECT   24    4    9   16   17                                             
CONECT   25    5   10   17   30                                             
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28    6   21                                                       
CONECT   29   12   22                                                       
CONECT   30   20   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0030157
HETATM    1  C1  UNL     1       3.249   3.673  -0.044  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.045   2.607   0.865  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.163   1.297   0.480  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.125   0.537  -0.009  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.362  -0.771  -0.365  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.587  -1.357  -0.256  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.805  -2.767  -0.649  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.649  -0.601   0.237  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.438   0.721   0.604  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.726   1.209   1.067  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.958   2.380   1.492  1.00  0.00           O  
HETATM   12  O3  UNL     1       6.641   0.175   0.960  1.00  0.00           O  
HETATM   13  C10 UNL     1       6.045  -0.991   0.449  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.267  -1.468  -0.848  1.00  0.00           O  
HETATM   15  C11 UNL     1      -0.049  -1.242  -0.380  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.293  -2.341   0.669  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.969  -1.603  -1.543  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.350  -1.604  -0.875  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.694  -0.141  -0.699  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.032  -0.124   0.051  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.799  -1.391  -0.366  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.908   1.028  -0.421  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.871  -0.181   1.500  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.654  -0.800   2.233  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.750   0.510   2.156  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.112   1.435   1.175  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.651   0.702  -0.100  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.422   1.881  -1.074  1.00  0.00           C  
HETATM   29  C24 UNL     1      -0.313   0.102   0.176  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.796   1.125  -0.144  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.171   4.235   0.149  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.405   4.389   0.119  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.189   3.296  -1.085  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.391  -2.985  -1.659  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.276  -3.409   0.059  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.883  -3.020  -0.655  1.00  0.00           H  
HETATM   37  H7  UNL     1       6.042  -1.814   1.222  1.00  0.00           H  
HETATM   38  H8  UNL     1       6.555  -1.346  -0.475  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.914  -1.959   1.482  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.654  -3.271   0.199  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.693  -2.618   1.146  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.696  -2.614  -1.892  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.980  -0.840  -2.326  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.032  -2.062  -1.603  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.357  -2.160   0.057  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.993   0.188  -1.744  1.00  0.00           H  
HETATM   47  H17 UNL     1      -4.391  -2.292   0.086  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.826  -1.256   0.086  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.963  -1.428  -1.450  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.987   0.703  -0.527  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.627   1.317  -1.476  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.929   1.872   0.266  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.006  -0.150   2.616  1.00  0.00           H  
HETATM   54  H24 UNL     1      -3.173   1.135   2.967  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.681   2.340   0.941  1.00  0.00           H  
HETATM   56  H26 UNL     1      -1.161   1.808   1.662  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.841   2.679  -0.619  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.125   1.541  -2.064  1.00  0.00           H  
HETATM   59  H29 UNL     1      -2.462   2.308  -1.204  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.204  -0.011   1.301  1.00  0.00           H  
HETATM   61  H31 UNL     1       0.702   1.933   0.611  1.00  0.00           H  
HETATM   62  H32 UNL     1       0.706   1.492  -1.185  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   34   35   36
CONECT    8    9    9   13
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   37   38
CONECT   14   15
CONECT   15   16   17   29
CONECT   16   39   40   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   27   46
CONECT   20   21   22   23
CONECT   21   47   48   49
CONECT   22   50   51   52
CONECT   23   24   24   25
CONECT   25   26   53   54
CONECT   26   27   55   56
CONECT   27   28   29
CONECT   28   57   58   59
CONECT   29   30   60
CONECT   30   61   62
END

HMDB0030157
     RDKit          3D
Austalide K
 62 66  0  0  0  0  0  0  0  0999 V2000
    3.2494    3.6732   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    2.6073    0.8652 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.2965    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    0.5374   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.7715   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.3572   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8045   -2.7673   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489   -0.6005    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379    0.7213    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    1.2088    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    2.3798    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.1746    0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452   -0.9913    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -1.4682   -0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.2417   -0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -2.3406    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.6032   -1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503   -1.6035   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.1409   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.1244    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990   -1.3908   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    1.0279   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -0.1811    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539   -0.8001    2.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    0.5103    2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    1.4346    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    0.7024   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.8810   -1.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.1023    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.1246   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    4.2354    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    4.3895    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    3.2958   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -2.9848   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -3.4092    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -3.0196   -0.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0418   -1.8137    1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546   -1.3457   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.9590    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -3.2710    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -2.6183    1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963   -2.6136   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.8404   -2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0317   -2.0619   -1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -2.1603    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    0.1881   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -2.2922    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -1.2563    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -1.4283   -1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9868    0.7034   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    1.3168   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287    1.8717    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0062   -0.1497    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.1345    2.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6806    2.3400    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611    1.8079    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.6787   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253    1.5407   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    2.3083   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -0.0114    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.9331    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.4916   -1.1852 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
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  5 14  1  0
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  1 31  1  0
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  1 33  1  0
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 29 60  1  0
 30 61  1  0
 30 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₅

Average Molecular Weight

412.5186

Monoisotopic Molecular Weight

412.224974134

IUPAC Name

10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

Traditional Name

10-methoxy-1,4,14,18,18-pentamethyl-2,7-dioxapentacyclo[11.8.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]henicosa-3(11),4,9-triene-8,17-dione

CAS Registry Number

87833-53-2

SMILES

COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2

InChI Identifier

InChI=1S/C25H32O5/c1-13-15-12-29-22(27)19(15)21(28-6)14-11-17-24(4)9-8-18(26)23(2,3)16(24)7-10-25(17,5)30-20(13)14/h16-17H,7-12H2,1-6H3

InChI Key

JCUWKPURUZEBFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Isoflavanol
Dibenzopyran
Xanthene
Naphthopyran
Isobenzofuranone
Chromane
Benzopyran
Naphthalene
1-benzopyran
Phthalide
Isocoumaran
Anisole
Alkyl aryl ether
Benzenoid
Pyran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030157)

Cellular substructure

Extracellular (HMDB: HMDB0030157)
Membrane (HMDB: HMDB0030157)

Source

Endogenous

Endogenous (HMDB: HMDB0030157)

Plant

Plant (HMDB: HMDB0030157)

Exogenous

Food

Food (HMDB: HMDB0030157)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030157)

Role

Biological role

Energy source (HMDB: HMDB0030157)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030157)

Emulsifier (HMDB: HMDB0030157)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.001 g/L	ALOGPS
logP	4.59	ALOGPS
logP	5	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.06 m³·mol⁻¹	ChemAxon
Polarizability	45.92 Å³	ChemAxon
Number of Rings	5	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]+	194.36	31661259
DarkChem	[M-H]-	192.585	31661259
DeepCCS	[M-2H]-	227.288	30932474
DeepCCS	[M+Na]+	202.445	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	195.8	32859911
AllCCS	[M+NH4]+	200.3	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	209.2	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	210.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austalide K	COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2	3700.9	Standard polar	33892256
Austalide K	COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2	3343.5	Standard non polar	33892256
Austalide K	COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CCC3C(C)(C)C(=O)CCC13C)O2	3596.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austalide K,1TMS,isomer #1	COC1=C2CC3C(C)(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)OC2=C(C)C2=C1C(=O)OC2	3302.8	Semi standard non polar	33892256
Austalide K,1TMS,isomer #1	COC1=C2CC3C(C)(CCC4C(C)(C)C(O[Si](C)(C)C)=CCC34C)OC2=C(C)C2=C1C(=O)OC2	3127.7	Standard non polar	33892256
Austalide K,1TBDMS,isomer #1	COC1=C2CC3C(C)(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)OC2=C(C)C2=C1C(=O)OC2	3532.6	Semi standard non polar	33892256
Austalide K,1TBDMS,isomer #1	COC1=C2CC3C(C)(CCC4C(C)(C)C(O[Si](C)(C)C(C)(C)C)=CCC34C)OC2=C(C)C2=C1C(=O)OC2	3318.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Austalide K GC-MS (Non-derivatized) - 70eV, Positive	splash10-02a2-0309000000-9556b362cd30533f8b7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austalide K 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 - Austalide K 10V, Negative-QTOF	splash10-03di-0002900000-94c8964a0d063116030e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 20V, Negative-QTOF	splash10-03di-1249700000-7396bbfd7a29561cb44f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 40V, Negative-QTOF	splash10-004s-1937000000-52d00a3d0afe7973d041	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 10V, Negative-QTOF	splash10-03di-0000900000-612dcdef2b32320e3ae9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 20V, Negative-QTOF	splash10-03di-0003900000-cf03a28d5f500b351923	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 40V, Negative-QTOF	splash10-0a4i-1469500000-4d4c290882dc09a87011	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 10V, Positive-QTOF	splash10-08fr-0093500000-2b97cb428e1ddc6efc1d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 20V, Positive-QTOF	splash10-0a4r-0494100000-36911c6640dacb8a6d54	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 40V, Positive-QTOF	splash10-0bu0-0942000000-7146aa4735f94e41cf05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 10V, Positive-QTOF	splash10-03di-0002900000-1e9d954882c5b2580cd3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 20V, Positive-QTOF	splash10-03dj-2169300000-ae2c073c0ac1e66f1bff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide K 40V, Positive-QTOF	splash10-01ot-4097100000-aa3cc4d3e6e150992091	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

FDB001966

KNApSAcK ID

Not Available

Chemspider ID

26503486

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13942822

PDB ID

Not Available

ChEBI ID

Not Available

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Austalide K (HMDB0030157)

MOL for HMDB0030157 (Austalide K)

3D MOL for HMDB0030157 (Austalide K)

3D SDF for HMDB0030157 (Austalide K)

3D-SDF for HMDB0030157 (Austalide K)

PDB for HMDB0030157 (Austalide K)

3D PDB for HMDB0030157 (Austalide K)

SMILES for HMDB0030157 (Austalide K)

INCHI for HMDB0030157 (Austalide K)

Structure for HMDB0030157 (Austalide K)

3D Structure for HMDB0030157 (Austalide K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra