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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:06 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030154

Secondary Accession Numbers

HMDB30154

Metabolite Identification

Common Name

Austalide G

Description

Austalide G belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review very few articles have been published on Austalide G.

Structure

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


  Mrv0541 05061305022D          

 37 40  0  0  0  0            999 V2000
    2.1434    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
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    6.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    5.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    1.4289    3.3000    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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    5.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.5549    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    4.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    4.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    6.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
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 20  9  1  0  0  0  0
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 23 16  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  2  0  0  0  0
 30 20  2  0  0  0  0
 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 33 20  1  0  0  0  0
 34  8  1  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 35 25  1  0  0  0  0
 36 15  1  0  0  0  0
 36 18  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END

HMDB0030154
     RDKit          3D
Austalide G
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0835    5.8312    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    4.5034    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4018    1.5037   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.0349   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.4161   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.7640   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.9118   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.6822   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.6202   -2.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.3430   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.9763    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -3.0230    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -3.5826    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -4.7084    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.0954    2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3989    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.2778    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -1.3259    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.6132    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.6884    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -1.0227    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5356    1.6198    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0506    2.0677    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.3358    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7113   -0.1110    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6611   -0.6690   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.2539   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7413   -2.5128   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.9004   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 73  1  0
 37 74  1  0
 37 75  1  0
M  END


  Mrv0541 05061305022D          

 37 40  0  0  0  0            999 V2000
    2.1434    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
   -1.7309    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842    4.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    6.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 15  2  0  0  0  0
 30 20  2  0  0  0  0
 31 25  2  0  0  0  0
 32 26  1  0  0  0  0
 33  7  1  0  0  0  0
 33 20  1  0  0  0  0
 34  8  1  0  0  0  0
 34 23  1  0  0  0  0
 35 13  1  0  0  0  0
 35 25  1  0  0  0  0
 36 15  1  0  0  0  0
 36 18  1  0  0  0  0
 37 22  1  0  0  0  0
 37 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030154

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O9/c1-14-17-13-35-25(31)21(17)23(34-8)16-11-19-27(5,10-9-20(30)33-7)24(26(3,4)32)18(36-15(2)29)12-28(19,6)37-22(14)16/h18-19,24,32H,9-13H2,1-8H3

> <INCHI_KEY>
ZOYRWINBLNBGCP-UHFFFAOYSA-N

> <FORMULA>
C28H38O9

> <MOLECULAR_WEIGHT>
518.5959

> <EXACT_MASS>
518.251582814

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.711481144033975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.726447131666667

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.393661085009544

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.763786272527174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8126955915125462

> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000002

> <JCHEM_REFRACTIVITY>
134.16359999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030154
     RDKit          3D
Austalide G
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0835    5.8312    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    4.5034    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.6048   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    4.0161   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    2.1746    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.5037   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.0349   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.4161   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.7640   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.9118   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.6822   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.6202   -2.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.3430   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.9763    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -3.0230    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -3.5826    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -4.7084    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.0954    2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3989    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.2778    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -1.3259    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.6132    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.6884    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -1.0227    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -2.4423    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.0510    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.2541    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.6198    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    2.9775   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.5452   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.6343   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    1.0298   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.0707    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    2.0677    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.3358    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    1.2235    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.1110    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    6.1100   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    6.4743    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    6.0041    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.3274    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.8402    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    2.1305   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.6320   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.6690   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.2539   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.4276   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.0720    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.4641    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -1.3063   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -2.7501   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.5128   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.9004   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.9141   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.3722   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6984    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -5.6484    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -4.7066    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -4.6808    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.2443    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.6484   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -2.3776    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.1012    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.6463    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -2.5825    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -3.1138   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.7943    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.1999   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    4.1783   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    2.7595   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.0579    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.1707   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.5383    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -0.5504    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -0.6467   -0.0834 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33  7  1  0
 33 20  1  0
 31 23  1  0
 37 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.231   8.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771   5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.344   8.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.763  11.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.797   9.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.324   8.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.799   4.144   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.280   9.824   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.799   6.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.710   8.645   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.275   8.101   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.335   7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.246  11.271   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.704   5.390   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   15                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   10   20                                                       
CONECT   10    9   27                                                       
CONECT   11   16   19                                                       
CONECT   12   18   28                                                       
CONECT   13   17   35                                                       
CONECT   14    1   17   22                                                  
CONECT   15    2   29   36                                                  
CONECT   16   11   22   23                                                  
CONECT   17   13   14   21                                                  
CONECT   18   12   24   36                                                  
CONECT   19   11   27   28                                                  
CONECT   20    9   30   33                                                  
CONECT   21   17   23   25                                                  
CONECT   22   14   16   37                                                  
CONECT   23   16   21   34                                                  
CONECT   24   18   26   27                                                  
CONECT   25   21   31   35                                                  
CONECT   26    3    4   24   32                                             
CONECT   27    5   10   19   24                                             
CONECT   28    6   12   19   37                                             
CONECT   29   15                                                            
CONECT   30   20                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33    7   20                                                       
CONECT   34    8   23                                                       
CONECT   35   13   25                                                       
CONECT   36   15   18                                                       
CONECT   37   22   28                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0030154
HETATM    1  C1  UNL     1      -3.084   5.831   0.449  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.780   4.503   0.739  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.246   3.605  -0.174  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.021   4.016  -1.334  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.953   2.175   0.251  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.402   1.504  -0.941  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.015   0.035  -0.789  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.454  -0.416  -2.073  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.154  -0.764  -0.195  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.367  -0.912  -0.994  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.494  -1.682  -0.258  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.325  -1.620  -2.313  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.962   0.343  -1.252  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.652  -1.976   0.565  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.539  -3.023   0.633  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.949  -3.583   1.818  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.901  -4.708   1.935  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.475  -3.095   2.852  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.257  -2.399   0.132  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.670  -1.278   0.571  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.806  -1.326   2.107  1.00  0.00           C  
HETATM   22  O6  UNL     1       1.945  -1.613   0.060  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.969  -0.688   0.157  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.283  -1.023   0.408  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.658  -2.442   0.588  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.247  -0.051   0.492  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.851   1.254   0.318  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.536   1.620   0.064  1.00  0.00           C  
HETATM   29  O7  UNL     1       3.227   2.977  -0.100  1.00  0.00           O  
HETATM   30  C23 UNL     1       3.285   3.545  -1.416  1.00  0.00           C  
HETATM   31  C24 UNL     1       2.584   0.634  -0.017  1.00  0.00           C  
HETATM   32  C25 UNL     1       1.184   1.030  -0.301  1.00  0.00           C  
HETATM   33  C26 UNL     1       0.164   0.071   0.207  1.00  0.00           C  
HETATM   34  C27 UNL     1       6.051   2.068   0.455  1.00  0.00           C  
HETATM   35  O8  UNL     1       6.087   3.336   0.357  1.00  0.00           O  
HETATM   36  O9  UNL     1       7.129   1.224   0.707  1.00  0.00           O  
HETATM   37  C28 UNL     1       6.711  -0.111   0.746  1.00  0.00           C  
HETATM   38  H1  UNL     1      -2.754   6.110  -0.577  1.00  0.00           H  
HETATM   39  H2  UNL     1      -2.525   6.474   1.181  1.00  0.00           H  
HETATM   40  H3  UNL     1      -4.150   6.004   0.601  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.201   2.327   1.071  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.922   1.840   0.645  1.00  0.00           H  
HETATM   43  H6  UNL     1      -0.532   2.131  -1.279  1.00  0.00           H  
HETATM   44  H7  UNL     1      -2.133   1.632  -1.779  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.661  -0.669  -2.000  1.00  0.00           H  
HETATM   46  H9  UNL     1      -0.865  -1.254  -2.597  1.00  0.00           H  
HETATM   47  H10 UNL     1      -0.420   0.428  -2.836  1.00  0.00           H  
HETATM   48  H11 UNL     1      -2.478  -0.072   0.659  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.496  -1.464   0.813  1.00  0.00           H  
HETATM   50  H13 UNL     1      -5.479  -1.306  -0.676  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.433  -2.750  -0.515  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.741  -2.513  -2.397  1.00  0.00           H  
HETATM   53  H16 UNL     1      -3.057  -0.900  -3.102  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.390  -1.914  -2.633  1.00  0.00           H  
HETATM   55  H18 UNL     1      -4.422   0.372  -2.109  1.00  0.00           H  
HETATM   56  H19 UNL     1      -1.429  -1.698   1.652  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.286  -5.648   1.983  1.00  0.00           H  
HETATM   58  H21 UNL     1      -4.558  -4.707   1.045  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.481  -4.681   2.866  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.002  -3.244   0.843  1.00  0.00           H  
HETATM   61  H24 UNL     1      -0.122  -2.648  -0.895  1.00  0.00           H  
HETATM   62  H25 UNL     1       0.617  -2.378   2.418  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.852  -1.101   2.402  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.103  -0.646   2.588  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.752  -2.583   0.460  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.113  -3.114  -0.112  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.429  -2.794   1.631  1.00  0.00           H  
HETATM   68  H31 UNL     1       4.168   4.200  -1.528  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.386   4.178  -1.595  1.00  0.00           H  
HETATM   70  H33 UNL     1       3.355   2.759  -2.185  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.059   2.058   0.146  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.173   1.171  -1.423  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.297   0.538   1.120  1.00  0.00           H  
HETATM   74  H37 UNL     1       6.939  -0.550   1.741  1.00  0.00           H  
HETATM   75  H38 UNL     1       7.211  -0.647  -0.083  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8    9   33
CONECT    8   45   46   47
CONECT    9   10   14   48
CONECT   10   11   12   13
CONECT   11   49   50   51
CONECT   12   52   53   54
CONECT   13   55
CONECT   14   15   19   56
CONECT   15   16
CONECT   16   17   18   18
CONECT   17   57   58   59
CONECT   19   20   60   61
CONECT   20   21   22   33
CONECT   21   62   63   64
CONECT   22   23
CONECT   23   24   24   31
CONECT   24   25   26
CONECT   25   65   66   67
CONECT   26   27   27   37
CONECT   27   28   34
CONECT   28   29   31   31
CONECT   29   30
CONECT   30   68   69   70
CONECT   31   32
CONECT   32   33   71   72
CONECT   33   73
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   74   75
END

HMDB0030154
     RDKit          3D
Austalide G
 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.0835    5.8312    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7804    4.5034    0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.6048   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    4.0161   -1.3338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    2.1746    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.5037   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    0.0349   -0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.4161   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -0.7640   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3675   -0.9118   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -1.6822   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -1.6202   -2.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.3430   -1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -1.9763    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394   -3.0230    0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9487   -3.5826    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -4.7084    1.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -3.0954    2.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -2.3989    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -1.2778    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -1.3259    2.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.6132    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.6884    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -1.0227    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577   -2.4423    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474   -0.0510    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    1.2541    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    1.6198    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    2.9775   -0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850    3.5452   -1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837    0.6343   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    1.0298   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.0707    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    2.0677    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    3.3358    0.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    1.2235    0.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7113   -0.1110    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543    6.1100   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    6.4743    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501    6.0041    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    2.3274    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.8402    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    2.1305   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    1.6320   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.6690   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.2539   -2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.4276   -2.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -0.0720    0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -1.4641    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789   -1.3063   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326   -2.7501   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.5128   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572   -0.9004   -3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3897   -1.9141   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    0.3722   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6984    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -5.6484    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577   -4.7066    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813   -4.6808    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -3.2443    0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -2.6484   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -2.3776    2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -1.1012    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032   -0.6463    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -2.5825    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -3.1138   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -2.7943    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.1999   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    4.1783   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    2.7595   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.0579    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727    1.1707   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.5383    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -0.5504    1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -0.6467   -0.0834 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 27 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33  7  1  0
 33 20  1  0
 31 23  1  0
 37 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 17 57  1  0
 17 58  1  0
 17 59  1  0
 19 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 25 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 37 74  1  0
 37 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5ah,6H,7H,8H,9H,9ah,10H-furo[3,4-b]xanthen-9-yl]propanoic acid	HMDB

Chemical Formula

C₂₈H₃₈O₉

Average Molecular Weight

518.5959

Monoisotopic Molecular Weight

518.251582814

IUPAC Name

methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-1H,3H,5aH,6H,7H,8H,9H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

Traditional Name

methyl 3-[7-(acetyloxy)-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3H,6H,7H,8H,9aH,10H-furo[3,4-b]xanthen-9-yl]propanoate

CAS Registry Number

96817-09-3

SMILES

COC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC

InChI Identifier

InChI=1S/C28H38O9/c1-14-17-13-35-25(31)21(17)23(34-8)16-11-19-27(5,10-9-20(30)33-7)24(26(3,4)32)18(36-15(2)29)12-28(19,6)37-22(14)16/h18-19,24,32H,9-13H2,1-8H3

InChI Key

ZOYRWINBLNBGCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Isobenzofuranone
Phthalide
Isocoumaran
Tricarboxylic acid or derivatives
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
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: HMDB0030154)

Cellular substructure

Extracellular (HMDB: HMDB0030154)
Membrane (HMDB: HMDB0030154)

Source

Endogenous

Endogenous (HMDB: HMDB0030154)

Exogenous

Food

Food (HMDB: HMDB0030154)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030154)

Role

Biological role

Energy source (HMDB: HMDB0030154)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030154)

Emulsifier (HMDB: HMDB0030154)

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	0.0034 g/L	ALOGPS
logP	3.61	ALOGPS
logP	2.73	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.76	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.16 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	218.444	31661259
DarkChem	[M-H]-	211.432	31661259
DeepCCS	[M+H]+	216.878	30932474
DeepCCS	[M-H]-	214.482	30932474
DeepCCS	[M-2H]-	247.365	30932474
DeepCCS	[M+Na]+	222.791	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	227.9	32859911
AllCCS	[M+Na-2H]-	229.8	32859911
AllCCS	[M+HCOO]-	232.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austalide G	COC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC	4518.0	Standard polar	33892256
Austalide G	COC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC	3474.4	Standard non polar	33892256
Austalide G	COC(=O)CCC1(C)C2CC3=C(OC2(C)CC(OC(C)=O)C1C(C)(C)O)C(C)=C1COC(=O)C1=C3OC	3764.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austalide G,1TMS,isomer #1	COC(=O)CCC1(C)C(C(C)(C)O[Si](C)(C)C)C(OC(C)=O)CC2(C)OC3=C(C)C4=C(C(=O)OC4)C(OC)=C3CC21	3501.3	Semi standard non polar	33892256
Austalide G,1TBDMS,isomer #1	COC(=O)CCC1(C)C(C(C)(C)O[Si](C)(C)C(C)(C)C)C(OC(C)=O)CC2(C)OC3=C(C)C4=C(C(=O)OC4)C(OC)=C3CC21	3758.9	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 - Austalide G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9001420000-fbe5922b81ef1965ba3c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austalide G GC-MS (1 TMS) - 70eV, Positive	splash10-0059-5200090000-becdcdf40b8c58182b65	2017-10-06	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 G 10V, Positive-QTOF	splash10-0pvi-0031950000-d93f1a78fa8a51e0c608	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 20V, Positive-QTOF	splash10-0a4i-0042910000-9f0fa514a0b0a80067ce	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 40V, Positive-QTOF	splash10-052r-2673900000-8cc5162c60e5a498d40c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 10V, Negative-QTOF	splash10-014i-1000940000-369cdc02de1eb51380cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 20V, Negative-QTOF	splash10-0a4i-2000910000-5cb8b5c7a17b9b0ff424	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 40V, Negative-QTOF	splash10-0a6u-6330900000-050bd5aa714b11c75e2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 10V, Negative-QTOF	splash10-05n0-3000940000-1958dfe87780d3c2d87b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 20V, Negative-QTOF	splash10-0a4i-9001400000-445ff7045a478eda9ff2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 40V, Negative-QTOF	splash10-052f-8002900000-e9d3457e6bc0fe4edfa9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 10V, Positive-QTOF	splash10-0ar0-0005940000-3532a108e0b4e0c43ebf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 20V, Positive-QTOF	splash10-00xr-0019730000-7adf081aa7798849aee6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austalide G 40V, Positive-QTOF	splash10-006x-9003200000-a0e9477ff42661036046	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

FDB001963

KNApSAcK ID

C00054599

Chemspider ID

35013148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750971

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 G (HMDB0030154)

MOL for HMDB0030154 (Austalide G)

3D MOL for HMDB0030154 (Austalide G)

3D SDF for HMDB0030154 (Austalide G)

3D-SDF for HMDB0030154 (Austalide G)

PDB for HMDB0030154 (Austalide G)

3D PDB for HMDB0030154 (Austalide G)

SMILES for HMDB0030154 (Austalide G)

INCHI for HMDB0030154 (Austalide G)

Structure for HMDB0030154 (Austalide G)

3D Structure for HMDB0030154 (Austalide G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra