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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

HMDB0030034

Secondary Accession Numbers

HMDB30034

Metabolite Identification

Common Name

Euglobal IIb

Description

Euglobal IIb belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review very few articles have been published on Euglobal IIb.

Structure

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


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    4.5740   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    3.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  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

HMDB0030034
     RDKit          3D
Euglobal IIb
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3005    1.2888   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    2.3098   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    3.5652   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8923    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.6172    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.8228   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.4466   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.8840    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.5018    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3988    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.3190    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.1836   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.6648    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.1494   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.2414   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.4968   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -1.6362   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.8626   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -3.8628   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -4.9653   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -3.0370    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -4.2118   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.0075    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -2.2901    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -3.3823    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.8159    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    0.1753    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.6282    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    1.1801   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.3547   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    1.7025   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.6210   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    3.2165   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    4.0700   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    4.2120    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.7002    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    2.0495    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.5790    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.2329   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    1.5867    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.5541    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.8367    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.4498    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.7723    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.0141   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    1.6446    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.5223   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.3237    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.2413    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.1753    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.6518   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.0677   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.1320   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5786   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6333   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -5.0292   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -1.5857    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.0385    2.2073 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
 15  7  1  0
 28 17  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
  6 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 22 56  1  0
 24 57  1  0
 27 58  1  0
M  END


  Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    4.5740   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    3.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  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>
HMDB0030034

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-13(2)9-16-10-23(7-5-15(6-8-23)14(3)4)28-22-18(12-25)20(26)17(11-24)21(27)19(16)22/h5,7,11-16,26-27H,6,8-10H2,1-4H3

> <INCHI_KEY>
IGHWKBGONDMTMG-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46521387996367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-4-(2-methylpropyl)-4'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
7.066713196666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.38763857641142

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888775108237137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.966359119728879

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
111.42539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-4'-isopropyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030034
     RDKit          3D
Euglobal IIb
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3005    1.2888   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    2.3098   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    3.5652   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8923    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.6172    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.8228   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.4466   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.8840    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.5018    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3988    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.3190    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.1836   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.6648    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.1494   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.2414   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.4968   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -1.6362   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.8626   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -3.8628   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -4.9653   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -3.0370    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -4.2118   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.0075    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -2.2901    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -3.3823    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.8159    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    0.1753    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.6282    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    1.1801   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.3547   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    1.7025   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.6210   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    3.2165   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    4.0700   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    4.2120    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.7002    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    2.0495    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.5790    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.2329   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    1.5867    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.5541    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.8367    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.4498    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.7723    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.0141   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    1.6446    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.5223   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.3237    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.2413    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.1753    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.6518   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.0677   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.1320   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5786   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6333   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -5.0292   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -1.5857    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.0385    2.2073 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
 15  7  1  0
 28 17  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
  6 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 22 56  1  0
 24 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       8.538  -1.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.616   0.181   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.918   6.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.277   4.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.267   3.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.908   6.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.762   3.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.402   5.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.179   0.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.257   2.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.877   3.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.033   7.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.111  -0.189   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.345   5.360   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.840   4.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.752   2.401   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.382   4.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.460   6.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.819   3.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.955   5.730   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.314   3.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.392   4.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.830   4.250   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.945   4.990   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.538   7.949   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.023   6.839   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.742   1.661   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.897   5.360   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7   15                                                       
CONECT    6    8   15                                                       
CONECT    7    5   23                                                       
CONECT    8    6   23                                                       
CONECT    9   13   16                                                       
CONECT   10   16   23                                                       
CONECT   11   17   24                                                       
CONECT   12   18   25                                                       
CONECT   13    1    2    9                                                  
CONECT   14    3    4   15                                                  
CONECT   15    5    6   14                                                  
CONECT   16    9   10   19                                                  
CONECT   17   11   20   21                                                  
CONECT   18   12   20   22                                                  
CONECT   19   16   21   22                                                  
CONECT   20   17   18   26                                                  
CONECT   21   17   19   27                                                  
CONECT   22   18   19   28                                                  
CONECT   23    7    8   10   28                                             
CONECT   24   11                                                            
CONECT   25   12                                                            
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    HMDB0030034
HETATM    1  C1  UNL     1      -3.300   1.289  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.357   2.310  -0.710  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.245   3.565  -0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.821   1.892   0.618  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.034   0.617   0.649  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.149   0.823  -0.265  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.926  -0.447  -0.501  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.555  -0.884   0.746  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.775  -0.502   1.090  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.498   0.399   0.158  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.968   0.319   0.515  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.830   1.184  -0.349  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.122   0.665   1.982  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.240   0.149  -1.282  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.859  -0.241  -1.641  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.026  -1.497  -0.901  1.00  0.00           O  
HETATM   17  C16 UNL     1      -1.221  -1.636  -0.308  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.857  -2.863  -0.542  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.191  -3.863  -1.363  1.00  0.00           C  
HETATM   20  O2  UNL     1      -1.669  -4.965  -1.624  1.00  0.00           O  
HETATM   21  C19 UNL     1      -3.092  -3.037   0.032  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.793  -4.212  -0.144  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.656  -2.008   0.812  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.959  -2.290   1.372  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.522  -3.382   1.161  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.006  -0.816   1.022  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.598   0.175   1.801  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.764  -0.628   0.449  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.203   1.180  -0.679  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.822   0.355  -1.619  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.725   1.703  -2.292  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.594   2.621  -1.453  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.225   3.217  -0.123  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.429   4.070  -1.464  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.808   4.212   0.272  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.015   2.700   0.847  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.532   2.049   1.430  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.582   0.579   1.695  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.218   1.233  -1.222  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.802   1.587   0.197  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.007  -1.554   1.431  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.223  -0.837   2.018  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.182   1.450   0.427  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.245  -0.772   0.433  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.300   2.014  -0.827  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.635   1.645   0.292  1.00  0.00           H  
HETATM   47  H19 UNL     1       6.370   0.522  -1.067  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.277   1.324   2.255  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.094  -0.241   2.625  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.089   1.175   2.182  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.948  -0.652  -1.621  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.587   1.068  -1.840  1.00  0.00           H  
HETATM   53  H25 UNL     1       1.871  -1.132  -2.337  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.430   0.579  -2.285  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.197  -3.633  -1.783  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.614  -5.029  -0.620  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.482  -1.586   1.978  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.478   0.039   2.207  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   39   40
CONECT    7    8   15   16
CONECT    8    9    9   41
CONECT    9   10   42
CONECT   10   11   14   43
CONECT   11   12   13   44
CONECT   12   45   46   47
CONECT   13   48   49   50
CONECT   14   15   51   52
CONECT   15   53   54
CONECT   16   17
CONECT   17   18   18   28
CONECT   18   19   21
CONECT   19   20   20   55
CONECT   21   22   23   23
CONECT   22   56
CONECT   23   24   26
CONECT   24   25   25   57
CONECT   26   27   28   28
CONECT   27   58
END

HMDB0030034
     RDKit          3D
Euglobal IIb
 58 60  0  0  0  0  0  0  0  0999 V2000
   -3.3005    1.2888   -1.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566    2.3098   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    3.5652   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    1.8923    0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    0.6172    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    0.8228   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.4466   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.8840    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746   -0.5018    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    0.3988    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    0.3190    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    1.1836   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    0.6648    1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    0.1494   -1.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.2414   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.4968   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -1.6362   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8566   -2.8626   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -3.8628   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -4.9653   -1.6238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -3.0370    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -4.2118   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.0075    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -2.2901    1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -3.3823    1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.8159    1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976    0.1753    1.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.6282    0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028    1.1801   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    0.3547   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254    1.7025   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    2.6210   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    3.2165   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    4.0700   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    4.2120    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    2.7002    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    2.0495    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.5790    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    1.2329   -1.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022    1.5867    0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067   -1.5541    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232   -0.8367    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.4498    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -0.7723    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    2.0141   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6349    1.6446    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.5223   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.3237    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0943   -0.2413    2.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.1753    2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -0.6518   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    1.0677   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -1.1320   -2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.5786   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974   -3.6333   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -5.0292   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -1.5857    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4784    0.0385    2.2073 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 28  5  1  0
 15  7  1  0
 28 17  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
  6 39  1  0
  6 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 19 55  1  0
 22 56  1  0
 24 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

5,7-dihydroxy-4-(2-methylpropyl)-4'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

Traditional Name

5,7-dihydroxy-4'-isopropyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

CAS Registry Number

77794-61-7

SMILES

CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12

InChI Identifier

InChI=1S/C23H30O5/c1-13(2)9-16-10-23(7-5-15(6-8-23)14(3)4)28-22-18(12-25)20(26)17(11-24)21(27)19(16)22/h5,7,11-16,26-27H,6,8-10H2,1-4H3

InChI Key

IGHWKBGONDMTMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
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: HMDB0030034)

Cellular substructure

Membrane (HMDB: HMDB0030034)

Source

Endogenous

Endogenous (HMDB: HMDB0030034)

Exogenous

Food

Food (HMDB: HMDB0030034)

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	0.00031 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	0.021 g/L	ALOGPS
logP	4.51	ALOGPS
logP	7.07	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.89	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	111.43 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]+	189.348	31661259
DarkChem	[M-H]-	185.599	31661259
DeepCCS	[M-2H]-	234.003	30932474
DeepCCS	[M+Na]+	209.957	30932474
AllCCS	[M+H]+	194.5	32859911
AllCCS	[M+H-H2O]+	191.9	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.6	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	201.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IIb	CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12	3587.4	Standard polar	33892256
Euglobal IIb	CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12	2918.4	Standard non polar	33892256
Euglobal IIb	CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12	2979.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal IIb,1TMS,isomer #1	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O)=C21	3126.4	Semi standard non polar	33892256
Euglobal IIb,1TMS,isomer #2	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C)=C21	3110.5	Semi standard non polar	33892256
Euglobal IIb,2TMS,isomer #1	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O[Si](C)(C)C)=C21	3146.7	Semi standard non polar	33892256
Euglobal IIb,1TBDMS,isomer #1	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C(O)=C21	3369.0	Semi standard non polar	33892256
Euglobal IIb,1TBDMS,isomer #2	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C21	3350.7	Semi standard non polar	33892256
Euglobal IIb,2TBDMS,isomer #1	CC(C)CC1CC2(C=CC(C(C)C)CC2)OC2=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C21	3605.9	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 - Euglobal IIb GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4119000000-6a71cb02fc435fa0dc20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IIb GC-MS (2 TMS) - 70eV, Positive	splash10-015l-4900430000-ba862e1164174915d633	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal IIb 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 IIb 10V, Positive-QTOF	splash10-00kr-1149000000-faf4a053f0ed066523f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 20V, Positive-QTOF	splash10-014i-7296000000-46b20f77f297989b08ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 40V, Positive-QTOF	splash10-001i-9320000000-69cdb7e4fd641875a76b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 10V, Negative-QTOF	splash10-000i-0009000000-9c7d388b9e8de2fd267a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 20V, Negative-QTOF	splash10-000i-0119000000-d4677e3408c454785cb9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 40V, Negative-QTOF	splash10-0002-4569000000-fcb5bd99026bd6dc715c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 10V, Positive-QTOF	splash10-000i-0019000000-347abdb5bc87643e6bf0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 20V, Positive-QTOF	splash10-000i-0209000000-6b33306af3768100fe44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 40V, Positive-QTOF	splash10-05v3-9818000000-144f4485b1d22e9120a4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 10V, Negative-QTOF	splash10-000i-0009000000-ea07ab3655189a8d6aa6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 20V, Negative-QTOF	splash10-000i-0009000000-d23a9919c026337655ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal IIb 40V, Negative-QTOF	splash10-0ftf-2059000000-0ffe9459c4ff71559ba4	2021-09-23	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

FDB001335

KNApSAcK ID

Not Available

Chemspider ID

8560938

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10385496

PDB ID

Not Available

ChEBI ID

175085

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813161

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 IIb (HMDB0030034)

MOL for HMDB0030034 (Euglobal IIb)

3D MOL for HMDB0030034 (Euglobal IIb)

3D SDF for HMDB0030034 (Euglobal IIb)

3D-SDF for HMDB0030034 (Euglobal IIb)

PDB for HMDB0030034 (Euglobal IIb)

3D PDB for HMDB0030034 (Euglobal IIb)

SMILES for HMDB0030034 (Euglobal IIb)

INCHI for HMDB0030034 (Euglobal IIb)

Structure for HMDB0030034 (Euglobal IIb)

3D Structure for HMDB0030034 (Euglobal IIb)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra