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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:19 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030032

Secondary Accession Numbers

HMDB30032

Metabolite Identification

Common Name

Euglobal Ia1

Description

Euglobal Ia1 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 Euglobal Ia1.

Structure

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


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    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
    0.0000    2.4750    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
    2.8579    4.1250    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
    2.1434    3.7125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0030032
     RDKit          3D
Euglobal Ia1
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.3077    2.8047    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    2.8062    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    4.0030   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.5823   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    0.3003    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9349   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.9184   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2842   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.1170   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -2.0129   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -2.9920   -2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -3.3167   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -4.4984   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -3.3064    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -4.5683    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -4.6518    1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -2.1383    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.0498    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2788    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.9177   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.1417    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1014    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.9299    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    1.3185   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    1.8319    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2506   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.6909   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    0.1585    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.1643    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    3.8363    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.4946    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    2.8724    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    4.3278    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.7611   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    4.8327   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.7088    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.6109   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.3447    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.5507   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -1.0517   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -4.6967   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -5.4858    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -3.0381   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.8045   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.7135   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.8540    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.0245    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.8772    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.1787   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    2.3952    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.9592    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.5147   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.6237   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.6709   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.0832   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -0.0583   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.5448   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.6515    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28  5  1  0
 17  6  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
M  END


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    2.8579    0.0000    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
    0.0000    2.4750    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
    2.8579    4.1250    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
    2.1434    3.7125    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    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    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  2  0  0  0  0
 22 17  2  0  0  0  0
 22 19  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 18  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030032

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3

> <INCHI_KEY>
GCAXPYWXIWWHHT-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.757525676414595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dihydroxy-4a-methyl-9-(2-methylpropyl)-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-5,7-dicarbaldehyde

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
6.909163628000002

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.376074281979715

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.875837118071254

> <JCHEM_PKA_STRONGEST_BASIC>
-4.966683067984211

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
111.37299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-7-isopropyl-10a-methyl-9-(2-methylpropyl)-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030032
     RDKit          3D
Euglobal Ia1
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.3077    2.8047    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    2.8062    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    4.0030   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.5823   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    0.3003    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9349   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.9184   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2842   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.1170   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -2.0129   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -2.9920   -2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -3.3167   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -4.4984   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -3.3064    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -4.5683    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -4.6518    1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -2.1383    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.0498    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2788    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.9177   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.1417    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1014    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.9299    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    1.3185   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    1.8319    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2506   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.6909   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    0.1585    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.1643    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    3.8363    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.4946    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    2.8724    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    4.3278    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.7611   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    4.8327   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.7088    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.6109   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.3447    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.5507   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -1.0517   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -4.6967   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -5.4858    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -3.0381   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.8045   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.7135   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.8540    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.0245    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.8772    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.1787   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    2.3952    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.9592    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.5147   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.6237   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.6709   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.0832   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -0.0583   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.5448   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.6515    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28  5  1  0
 17  6  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  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   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   23                                                            
CONECT    6    7   14                                                       
CONECT    7    6   23                                                       
CONECT    8   12   15                                                       
CONECT    9   14   18                                                       
CONECT   10   16   24                                                       
CONECT   11   17   25                                                       
CONECT   12    1    2    8                                                  
CONECT   13    3    4   14                                                  
CONECT   14    6    9   13                                                  
CONECT   15    8   18   19                                                  
CONECT   16   10   20   21                                                  
CONECT   17   11   20   22                                                  
CONECT   18    9   15   23                                                  
CONECT   19   15   21   22                                                  
CONECT   20   16   17   26                                                  
CONECT   21   16   19   27                                                  
CONECT   22   17   19   28                                                  
CONECT   23    5    7   18   28                                             
CONECT   24   10                                                            
CONECT   25   11                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030032
HETATM    1  C1  UNL     1      -1.308   2.805   2.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.981   2.806   0.530  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.709   4.003  -0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.632   1.582  -0.129  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.140   0.300   0.418  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.774  -0.935  -0.076  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.834  -0.918  -0.961  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.206   0.284  -1.497  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.482  -2.117  -1.274  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.590  -2.013  -2.216  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.267  -2.992  -2.595  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.088  -3.317  -0.721  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.687  -4.498  -0.994  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.001  -3.306   0.178  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.582  -4.568   0.772  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.625  -4.652   1.582  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.350  -2.138   0.497  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.248  -2.050   1.378  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.808  -1.279   0.828  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.294  -1.918  -0.492  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.028  -1.142   1.626  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.806  -0.101   1.399  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.556   0.930   0.417  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.722   1.319  -0.438  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.811   1.832   0.515  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.257   0.251  -1.321  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.289   0.691  -0.388  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.306   0.158   0.571  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.184   2.164   2.152  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.638   3.836   2.278  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.437   2.495   2.642  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.083   2.872   0.476  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.562   4.328   0.557  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.120   3.761  -1.065  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.969   4.833  -0.240  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.697   1.709   0.153  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.441   1.611  -1.223  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.560   0.345   1.504  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.898   0.551  -2.124  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.873  -1.052  -2.632  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.425  -4.697  -1.567  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.092  -5.486   0.529  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.135  -3.038  -0.292  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.355  -1.804  -0.661  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.646  -1.713  -1.335  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.292  -1.854   2.373  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.745   0.024   1.997  1.00  0.00           H  
HETATM   48  H20 UNL     1       2.312   1.877   1.005  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.431   2.179  -1.052  1.00  0.00           H  
HETATM   50  H22 UNL     1       4.286   2.395   1.313  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.308   0.959   0.940  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.484   2.515  -0.035  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.199   0.624  -1.774  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.468  -0.671  -0.740  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.544   0.083  -2.151  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.645  -0.058  -1.173  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.994   1.545  -1.020  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.594   0.652   1.588  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   28   38
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   12   12
CONECT   10   11   11   40
CONECT   12   13   14
CONECT   13   41
CONECT   14   15   17   17
CONECT   15   16   16   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   21   28
CONECT   20   43   44   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   27   48
CONECT   24   25   26   49
CONECT   25   50   51   52
CONECT   26   53   54   55
CONECT   27   28   56   57
CONECT   28   58
END

HMDB0030032
     RDKit          3D
Euglobal Ia1
 58 60  0  0  0  0  0  0  0  0999 V2000
   -1.3077    2.8047    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    2.8062    0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7090    4.0030   -0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.5823   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    0.3003    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.9349   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -0.9184   -0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.2842   -1.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819   -2.1170   -1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5896   -2.0129   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2666   -2.9920   -2.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -3.3167   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -4.4984   -0.9935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -3.3064    0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -4.5683    0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246   -4.6518    1.5820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -2.1383    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476   -2.0498    1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2788    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -1.9177   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.1417    1.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.1014    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.9299    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    1.3185   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    1.8319    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    0.2506   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    0.6909   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058    0.1585    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    2.1643    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377    3.8363    2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4367    2.4946    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    2.8724    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624    4.3278    0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    3.7611   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    4.8327   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    1.7088    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.6109   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600    0.3447    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8979    0.5507   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -1.0517   -2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -4.6967   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -5.4858    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346   -3.0381   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.8045   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.7135   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2924   -1.8540    2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    0.0245    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    1.8772    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.1787   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858    2.3952    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    0.9592    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    2.5147   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1987    0.6237   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.6709   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5438    0.0832   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -0.0583   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    1.5448   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.6515    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28  5  1  0
 17  6  1  0
 28 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 13 41  1  0
 15 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Euglobal-ia1	HMDB

Chemical Formula

C₂₃H₃₀O₅

Average Molecular Weight

386.4813

Monoisotopic Molecular Weight

386.20932407

IUPAC Name

6,8-dihydroxy-4a-methyl-9-(2-methylpropyl)-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-5,7-dicarbaldehyde

Traditional Name

1,3-dihydroxy-7-isopropyl-10a-methyl-9-(2-methylpropyl)-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde

CAS Registry Number

77844-93-0

SMILES

CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C

InChI Identifier

InChI=1S/C23H30O5/c1-12(2)8-15-18-9-14(13(3)4)6-7-23(18,5)28-22-17(11-25)20(26)16(10-24)21(27)19(15)22/h6-7,10-15,18,26-27H,8-9H2,1-5H3

InChI Key

GCAXPYWXIWWHHT-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
Aryl-aldehyde
Alkyl aryl ether
Benzenoid
Vinylogous acid
Oxacycle
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030032)

Cellular substructure

Extracellular (HMDB: HMDB0030032)
Membrane (HMDB: HMDB0030032)

Source

Endogenous

Endogenous (HMDB: HMDB0030032)

Exogenous

Food

Food (HMDB: HMDB0030032)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030032)

Role

Biological role

Energy source (HMDB: HMDB0030032)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030032)

Emulsifier (HMDB: HMDB0030032)

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	0.0007 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	0.028 g/L	ALOGPS
logP	4.73	ALOGPS
logP	6.91	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.88	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.37 m³·mol⁻¹	ChemAxon
Polarizability	42.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	189.522	31661259
DarkChem	[M-H]-	189.396	31661259
DeepCCS	[M-2H]-	232.785	30932474
DeepCCS	[M+Na]+	208.535	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal Ia1	CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C	3496.7	Standard polar	33892256
Euglobal Ia1	CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C	2746.3	Standard non polar	33892256
Euglobal Ia1	CC(C)CC1C2CC(C=CC2(C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12)C(C)C	2839.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal Ia1,1TMS,isomer #1	CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2OC2(C)C=CC(C(C)C)CC12	3049.8	Semi standard non polar	33892256
Euglobal Ia1,1TMS,isomer #2	CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C	3031.8	Semi standard non polar	33892256
Euglobal Ia1,2TMS,isomer #1	CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O[Si](C)(C)C)C(C=O)=C2O[Si](C)(C)C	3063.7	Semi standard non polar	33892256
Euglobal Ia1,1TBDMS,isomer #1	CC(C)CC1C2=C(O)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2OC2(C)C=CC(C(C)C)CC12	3293.2	Semi standard non polar	33892256
Euglobal Ia1,1TBDMS,isomer #2	CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O)C(C=O)=C2O[Si](C)(C)C(C)(C)C	3269.8	Semi standard non polar	33892256
Euglobal Ia1,2TBDMS,isomer #1	CC(C)CC1C2=C(OC3(C)C=CC(C(C)C)CC13)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2O[Si](C)(C)C(C)(C)C	3517.1	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 - Euglobal Ia1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3109000000-c0902cd68367184a767d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal Ia1 GC-MS (2 TMS) - 70eV, Positive	splash10-015i-3900440000-db17d806bd69687c380d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal Ia1 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 - Euglobal Ia1 10V, Positive-QTOF	splash10-000i-0029000000-22619a0f6733cc171e57	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Positive-QTOF	splash10-066r-4029000000-9561469b3e7abb6d8fe1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Positive-QTOF	splash10-066r-9421000000-44f5494662385a99932b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Negative-QTOF	splash10-000i-0009000000-6865de8abcf21fe63aa2	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Negative-QTOF	splash10-000i-0009000000-7f3d5f41577dacb0ac49	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Negative-QTOF	splash10-0295-5397000000-405665d653f0dc24c15b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Negative-QTOF	splash10-000i-0009000000-ea07ab3655189a8d6aa6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Negative-QTOF	splash10-052r-0009000000-00126eb7d7bf001ec37e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Negative-QTOF	splash10-00ko-0239000000-6ddaa349921742612085	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 10V, Positive-QTOF	splash10-000i-0009000000-a20d34da5f581f8360b5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 20V, Positive-QTOF	splash10-000i-0019000000-fde536d6c7b4ba903f3f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ia1 40V, Positive-QTOF	splash10-000x-6229000000-ff1a95fe41a904561788	2021-09-24	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3530567

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813111

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 Euglobal Ia1 (HMDB0030032)

MOL for HMDB0030032 (Euglobal Ia1)

3D MOL for HMDB0030032 (Euglobal Ia1)

3D SDF for HMDB0030032 (Euglobal Ia1)

3D-SDF for HMDB0030032 (Euglobal Ia1)

PDB for HMDB0030032 (Euglobal Ia1)

3D PDB for HMDB0030032 (Euglobal Ia1)

SMILES for HMDB0030032 (Euglobal Ia1)

INCHI for HMDB0030032 (Euglobal Ia1)

Structure for HMDB0030032 (Euglobal Ia1)

3D Structure for HMDB0030032 (Euglobal Ia1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra