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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:20 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030036

Secondary Accession Numbers

HMDB30036

Metabolite Identification

Common Name

Euglobal IIc

Description

Euglobal IIc 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 IIc.

Structure

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


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    4.2868    0.0000    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  2  0  0  0  0
 25 18  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

HMDB0030036
     RDKit          3D
Euglobal IIc
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.8567    1.0221   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.9405    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -0.3194    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    1.0060    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1048   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -0.8958   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.4190   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.5591   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.2973   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.9624   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -3.1358   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -3.4262   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.2067   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.1001   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.3017    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.4170    0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.7066    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.4506   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.2088    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.4655    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.3860    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.5047    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    2.1241    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -0.4057   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.1433   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.0570   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.6895    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.6174   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.2916   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    1.7945   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.0664   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    1.8076    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.1004    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -1.0240    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -0.8043    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.9855    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.9411    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -3.1114   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -3.7731   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.9688    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.5547    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.7689    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.7531   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.6713    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    2.1043   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.1484    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    2.1055   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.4512    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6684    1.0007    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    0.3609   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.4443    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.4106    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    3.0760    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.4353   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.7904   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -2.4373    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -2.2735    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9506    1.6385 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 26 18  1  0
 28 13  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
  9 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
M  END


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    4.2868    0.0000    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  5  1  0  0  0  0
 23  7  1  0  0  0  0
 23 15  1  0  0  0  0
 24 11  2  0  0  0  0
 25 18  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>
HMDB0030036

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(CC3C2)C(C)C)C(C=O)=C1O

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

> <INCHI_KEY>
YGCRQAOHADEOEC-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46889619755371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dihydroxy-4a-methyl-7-(3-methylbutanoyl)-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-5-carbaldehyde

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
6.7232568876666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.13395868664989

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.445405925369508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63699422645316

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
110.66909999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030036
     RDKit          3D
Euglobal IIc
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.8567    1.0221   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.9405    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -0.3194    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    1.0060    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1048   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -0.8958   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.4190   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.5591   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.2973   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.9624   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -3.1358   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -3.4262   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.2067   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.1001   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.3017    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.4170    0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.7066    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.4506   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.2088    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.4655    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.3860    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.5047    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    2.1241    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -0.4057   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.1433   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.0570   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.6895    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.6174   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.2916   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    1.7945   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.0664   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    1.8076    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.1004    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -1.0240    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -0.8043    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.9855    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.9411    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -3.1114   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -3.7731   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.9688    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.5547    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.7689    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.7531   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.6713    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    2.1043   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.1484    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    2.1055   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.4512    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6684    1.0007    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    0.3609   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.4443    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.4106    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    3.0760    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.4353   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.7904   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -2.4373    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -2.2735    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9506    1.6385 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 26 18  1  0
 28 13  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
  9 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   2.310   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   18                                                       
CONECT    9   14   15                                                       
CONECT   10   15   16                                                       
CONECT   11   17   24                                                       
CONECT   12    1    2    8                                                  
CONECT   13    3    4   14                                                  
CONECT   14    6    9   13                                                  
CONECT   15    9   10   23                                                  
CONECT   16   10   20   22                                                  
CONECT   17   11   21   22                                                  
CONECT   18    8   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   16   19   26                                                  
CONECT   21   17   19   27                                                  
CONECT   22   16   17   28                                                  
CONECT   23    5    7   15   28                                             
CONECT   24   11                                                            
CONECT   25   18                                                            
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    HMDB0030036
HETATM    1  C1  UNL     1       6.857   1.022  -0.684  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.351   0.940   0.740  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.844  -0.319   1.381  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.807   1.006   0.750  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.244  -0.105  -0.016  1.00  0.00           C  
HETATM    6  O1  UNL     1       5.117  -0.896  -0.530  1.00  0.00           O  
HETATM    7  C6  UNL     1       2.857  -0.419  -0.263  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.572  -1.559  -1.041  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.623  -2.297  -1.514  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.293  -1.962  -1.345  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.989  -3.136  -2.147  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.204  -3.426  -2.373  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.228  -1.207  -0.861  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.459  -0.100  -0.106  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.779   0.302   0.198  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.906   1.417   0.956  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.677   0.707   0.411  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.903   0.451  -0.400  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.101   1.209   0.061  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.393   0.465   0.011  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.596   1.386   0.059  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.849   0.505   0.001  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.670   2.124   1.378  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.423  -0.406  -1.191  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.349  -1.143  -1.445  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.184  -1.057  -0.519  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.431  -1.690   0.816  1.00  0.00           C  
HETATM   28  O5  UNL     1      -1.070  -1.617  -1.171  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.997   1.292  -1.347  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.672   1.795  -0.779  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.250   0.066  -1.054  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.738   1.808   1.313  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.735  -0.100   2.011  1.00  0.00           H  
HETATM   34  H6  UNL     1       7.193  -1.024   0.600  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.103  -0.804   2.036  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.569   1.986   0.332  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.510   0.941   1.819  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.507  -3.111  -2.068  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.741  -3.773  -2.560  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.549   1.969   1.345  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.829   0.555   1.496  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.395   1.769   0.280  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.654   0.753  -1.460  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.953   1.671   1.072  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.221   2.104  -0.618  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.467  -0.148   0.956  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.623   2.106  -0.778  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.646  -0.451   0.527  1.00  0.00           H  
HETATM   49  H21 UNL     1      -7.668   1.001   0.570  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.105   0.361  -1.062  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.324   1.444   2.178  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.719   2.411   1.628  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.091   3.076   1.344  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.311  -0.435  -1.849  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.352  -1.790  -2.324  1.00  0.00           H  
HETATM   56  H28 UNL     1      -1.605  -2.437   0.998  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.362  -2.273   0.880  1.00  0.00           H  
HETATM   58  H30 UNL     1      -2.314  -0.951   1.638  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    6    7
CONECT    7    8    8   15
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   13   13
CONECT   11   12   12   39
CONECT   13   14   28
CONECT   14   15   15   17
CONECT   15   16
CONECT   16   40
CONECT   17   18   41   42
CONECT   18   19   26   43
CONECT   19   20   44   45
CONECT   20   21   24   46
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   51   52   53
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   28
CONECT   27   56   57   58
END

HMDB0030036
     RDKit          3D
Euglobal IIc
 58 60  0  0  0  0  0  0  0  0999 V2000
    6.8567    1.0221   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3507    0.9405    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -0.3194    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    1.0060    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2438   -0.1048   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -0.8958   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.4190   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.5591   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -2.2973   -1.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.9624   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -3.1358   -2.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044   -3.4262   -2.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278   -1.2067   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.1001   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.3017    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.4170    0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774    0.7066    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9025    0.4506   -0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012    1.2088    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    0.4655    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5958    1.3860    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.5047    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    2.1241    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -0.4057   -1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488   -1.1433   -1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -1.0570   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4312   -1.6895    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.6174   -1.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    1.2916   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6721    1.7945   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    0.0664   -1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379    1.8076    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   -0.1004    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932   -1.0240    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034   -0.8043    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    1.9855    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    0.9411    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073   -3.1114   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -3.7731   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    1.9688    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288    0.5547    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.7689    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.7531   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525    1.6713    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    2.1043   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -0.1484    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225    2.1055   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6465   -0.4512    0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6684    1.0007    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1048    0.3609   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243    1.4443    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    2.4106    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913    3.0760    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -0.4353   -1.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518   -1.7904   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6045   -2.4373    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -2.2735    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -0.9506    1.6385 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 15  7  1  0
 26 18  1  0
 28 13  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
  9 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₅

Average Molecular Weight

386.4813

Monoisotopic Molecular Weight

386.20932407

IUPAC Name

6,8-dihydroxy-4a-methyl-7-(3-methylbutanoyl)-2-(propan-2-yl)-2,4a,9,9a-tetrahydro-1H-xanthene-5-carbaldehyde

Traditional Name

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

CAS Registry Number

77794-62-8

SMILES

CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(CC3C2)C(C)C)C(C=O)=C1O

InChI Identifier

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

InChI Key

YGCRQAOHADEOEC-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
Butyrophenone
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Aryl-aldehyde
Benzenoid
Vinylogous acid
Ketone
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen 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: HMDB0030036)

Cellular substructure

Membrane (HMDB: HMDB0030036)

Source

Endogenous

Endogenous (HMDB: HMDB0030036)

Exogenous

Food

Food (HMDB: HMDB0030036)

Process

Not Available

Role

Not Available

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	0.0017 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	0.054 g/L	ALOGPS
logP	4.5	ALOGPS
logP	6.72	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.67 m³·mol⁻¹	ChemAxon
Polarizability	43.47 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]+	192.65	31661259
DarkChem	[M-H]-	190.671	31661259
DeepCCS	[M+H]+	202.96	30932474
DeepCCS	[M-H]-	200.602	30932474
DeepCCS	[M-2H]-	234.887	30932474
DeepCCS	[M+Na]+	210.115	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.5	32859911
AllCCS	[M+Na]+	197.2	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	203.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IIc	CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(CC3C2)C(C)C)C(C=O)=C1O	3598.9	Standard polar	33892256
Euglobal IIc	CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(CC3C2)C(C)C)C(C=O)=C1O	2764.5	Standard non polar	33892256
Euglobal IIc	CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(CC3C2)C(C)C)C(C=O)=C1O	2864.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IIc,1TMS,isomer #1	CC(C)CC(=O)C1=C(O)C(C=O)=C2OC3(C)C=CC(C(C)C)CC3CC2=C1O[Si](C)(C)C	2943.5	Semi standard non polar	33892256
Euglobal IIc,1TMS,isomer #2	CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(C(C)C)CC3C2)C(C=O)=C1O[Si](C)(C)C	2949.3	Semi standard non polar	33892256
Euglobal IIc,2TMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C)C(C=O)=C2OC3(C)C=CC(C(C)C)CC3CC2=C1O[Si](C)(C)C	2998.8	Semi standard non polar	33892256
Euglobal IIc,1TBDMS,isomer #1	CC(C)CC(=O)C1=C(O)C(C=O)=C2OC3(C)C=CC(C(C)C)CC3CC2=C1O[Si](C)(C)C(C)(C)C	3169.7	Semi standard non polar	33892256
Euglobal IIc,1TBDMS,isomer #2	CC(C)CC(=O)C1=C(O)C2=C(OC3(C)C=CC(C(C)C)CC3C2)C(C=O)=C1O[Si](C)(C)C(C)(C)C	3182.9	Semi standard non polar	33892256
Euglobal IIc,2TBDMS,isomer #1	CC(C)CC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(C=O)=C2OC3(C)C=CC(C(C)C)CC3CC2=C1O[Si](C)(C)C(C)(C)C	3404.1	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 IIc GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9118000000-8f8699899d4d57e1b7e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IIc GC-MS (2 TMS) - 70eV, Positive	splash10-014l-6530590000-f9306b52b97b5ceff3a6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IIc 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 IIc 10V, Positive-QTOF	splash10-0fri-1349000000-492a6d9a9fa55a7189a1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 20V, Positive-QTOF	splash10-0693-7729000000-886e3c70adbefa02f97c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 40V, Positive-QTOF	splash10-066u-9711000000-50b907acf23676d58228	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 10V, Negative-QTOF	splash10-000i-0009000000-44aba5840be371ffca50	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 20V, Negative-QTOF	splash10-0udr-3139000000-658d6b6cedcc79edbecf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 40V, Negative-QTOF	splash10-000i-6951000000-b0849c55f04325d636c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 10V, Negative-QTOF	splash10-000i-0009000000-ea07ab3655189a8d6aa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 20V, Negative-QTOF	splash10-0f79-0039000000-679f8f539115647f6286	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 40V, Negative-QTOF	splash10-00r6-9045000000-e89f46c45e7f2c998b16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 10V, Positive-QTOF	splash10-000i-0009000000-4ee8f39ad00fe2c9a56b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 20V, Positive-QTOF	splash10-000i-0019000000-335489cbdae3d6a3ea2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIc 40V, Positive-QTOF	splash10-004i-1139000000-cb14de49d92772e1061a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB001337

KNApSAcK ID

C00040952

Chemspider ID

35013120

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73076025

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813181

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 IIc (HMDB0030036)

MOL for HMDB0030036 (Euglobal IIc)

3D MOL for HMDB0030036 (Euglobal IIc)

3D SDF for HMDB0030036 (Euglobal IIc)

3D-SDF for HMDB0030036 (Euglobal IIc)

PDB for HMDB0030036 (Euglobal IIc)

3D PDB for HMDB0030036 (Euglobal IIc)

SMILES for HMDB0030036 (Euglobal IIc)

INCHI for HMDB0030036 (Euglobal IIc)

Structure for HMDB0030036 (Euglobal IIc)

3D Structure for HMDB0030036 (Euglobal IIc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra