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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

HMDB0030033

Secondary Accession Numbers

HMDB30033

Metabolite Identification

Common Name

Euglobal Ib

Description

Euglobal Ib 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 Ib.

Structure

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


  Mrv0541 02241218412D          

 28 31  0  0  0  0            999 V2000
    0.2476    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END

HMDB0030033
     RDKit          3D
Euglobal Ib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.9508   -2.2711    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.8665   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -3.0566   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -1.6508    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.5989    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.6456    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.0084    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.9301    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.8252    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -0.6119   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -1.0655   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.3392   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9287   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.6695    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.0687   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.6963   -0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.3809   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.6337   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    3.3630   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    2.8482   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    3.2932   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    4.5528   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6415    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    3.2518    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.3882    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3519    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.6840    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    0.7617    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -2.0402    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -3.3401    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -1.7008    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.0350   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -3.8049   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.7357   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -3.4459   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -2.6094    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.4258   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.8658    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.2464    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.7286    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.9826    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.6031    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    1.1005    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.4757   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -2.1416   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.1796   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.3659   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.0442   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.1005   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -1.4163   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.5410    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.3145    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.7019    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -1.7960   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    4.3507   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    5.1992   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    2.7435    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    0.9951    2.1535 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  1  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
 15 10  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
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 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 02241218412D          

 28 31  0  0  0  0            999 V2000
    0.2476    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830    0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    1.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -0.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030033

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1CC2(CCC3(CC23)C(C)C)OC2=C1C(O)=C(C=O)C(O)=C2C=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-12(2)7-14-8-23(6-5-22(13(3)4)9-17(22)23)28-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h10-14,17,26-27H,5-9H2,1-4H3

> <INCHI_KEY>
DRQVGVASTZKOLP-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78635889746003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-4-(2-methylpropyl)-5'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
6.584884107000001

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.392620440805391

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.893587624063843

> <JCHEM_PKA_STRONGEST_BASIC>
-4.948442571313796

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
108.4053

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-5'-isopropyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030033
     RDKit          3D
Euglobal Ib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.9508   -2.2711    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.8665   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -3.0566   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -1.6508    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.5989    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.6456    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.0084    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.9301    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.8252    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -0.6119   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -1.0655   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.3392   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9287   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.6695    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.0687   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.6963   -0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.3809   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.6337   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    3.3630   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    2.8482   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    3.2932   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    4.5528   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6415    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    3.2518    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.3882    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3519    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.6840    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    0.7617    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -2.0402    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -3.3401    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -1.7008    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.0350   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -3.8049   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.7357   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -3.4459   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -2.6094    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.4258   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.8658    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.2464    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.7286    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.9826    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.6031    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    1.1005    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.4757   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -2.1416   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.1796   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.3659   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.0442   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.1005   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -1.4163   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.5410    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.3145    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.7019    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -1.7960   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    4.3507   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    5.1992   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    2.7435    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    0.9951    2.1535 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  1  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
 15 10  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
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.462   3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.002   3.388   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.772   2.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.925   0.615   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.539   1.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.154   1.539   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.155   0.155   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.385  -0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.385  -2.309   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.617  -3.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.004  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.004  -0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.771  -0.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.617   1.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.849   2.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.004   3.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.235   4.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.619   4.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.312   2.464   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.389   1.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.001  -3.079   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.232  -2.309   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.389  -3.079   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.389  -4.619   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.231   2.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.617   4.619   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.617  -4.619   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.389  -0.154   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5   19                                             
CONECT    4    3    5                                                       
CONECT    5    3    4    6                                                  
CONECT    6    1    5    7   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   28                                                  
CONECT   13    8   12   14                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19    3   18   20                                                  
CONECT   20   19                                                            
CONECT   21    9   22                                                       
CONECT   22   21                                                            
CONECT   23   11   24                                                       
CONECT   24   23                                                            
CONECT   25    6   14                                                       
CONECT   26   16                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0030033
HETATM    1  C1  UNL     1      -3.951  -2.271   0.567  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.956  -1.867  -0.494  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.853  -3.057  -1.460  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.603  -1.651   0.061  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.430  -0.599   1.096  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.050  -0.646   1.449  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.981   0.008   0.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.962   0.930   1.239  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.253   0.825   0.433  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.283  -0.612  -0.011  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.309  -1.066  -0.996  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.223  -0.339  -2.315  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.676  -0.929  -0.360  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.807  -1.669   1.002  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.903  -1.069  -0.050  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.319   0.696  -0.516  1.00  0.00           O  
HETATM   17  C16 UNL     1      -0.871   1.381  -0.192  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.158   2.634  -0.652  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.249   3.363  -1.522  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.848   2.848  -1.879  1.00  0.00           O  
HETATM   21  C19 UNL     1      -2.356   3.293  -0.311  1.00  0.00           C  
HETATM   22  O3  UNL     1      -2.590   4.553  -0.804  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.251   2.642   0.511  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.517   3.252   0.914  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.862   4.388   0.545  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.960   1.352   0.986  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.872   0.684   1.827  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.792   0.762   0.627  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.608  -2.040   1.596  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.164  -3.340   0.521  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.909  -1.701   0.413  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.330  -1.035  -1.124  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.215  -3.805  -0.923  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.272  -2.736  -2.344  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.849  -3.446  -1.706  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.218  -2.609   0.505  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.860  -1.426  -0.757  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.994  -0.866   1.999  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.097  -0.246   2.494  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.297  -1.729   1.539  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.625   1.983   1.184  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.154   0.603   2.278  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.106   1.101   1.087  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.185   1.476  -0.459  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.168  -2.142  -1.211  1.00  0.00           H  
HETATM   46  H18 UNL     1       3.254   0.180  -2.464  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.076   0.366  -2.415  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.317  -1.044  -3.180  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.921   0.101  -0.068  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.466  -1.416  -0.976  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.629  -1.541   0.586  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.800  -1.315   2.030  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.184  -2.702   0.862  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.506  -1.796  -0.770  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.454   4.351  -1.898  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.290   5.199  -0.733  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.233   2.743   1.565  1.00  0.00           H  
HETATM   58  H30 UNL     1      -4.732   0.995   2.154  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   41   42
CONECT    9   10   43   44
CONECT   10   11   14   15
CONECT   11   12   13   45
CONECT   12   46   47   48
CONECT   13   49   50   51
CONECT   14   15   52   53
CONECT   15   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

HMDB0030033
     RDKit          3D
Euglobal Ib
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.9508   -2.2711    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555   -1.8665   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -3.0566   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029   -1.6508    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.5989    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0499   -0.6456    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.0084    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    0.9301    1.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    0.8252    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -0.6119   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -1.0655   -0.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231   -0.3392   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -0.9287   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.6695    1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030   -1.0687   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187    0.6963   -0.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713    1.3809   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1580    2.6337   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    3.3630   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    2.8482   -1.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558    3.2932   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    4.5528   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6415    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166    3.2518    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    4.3882    0.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.3519    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.6840    1.8272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923    0.7617    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -2.0402    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1643   -3.3401    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -1.7008    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.0350   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150   -3.8049   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.7357   -2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493   -3.4459   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178   -2.6094    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.4258   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.8658    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -0.2464    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.7286    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.9826    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.6031    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063    1.1005    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1853    1.4757   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -2.1416   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.1796   -2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.3659   -2.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.0442   -3.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207    0.1005   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660   -1.4163   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -1.5410    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.3145    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   -2.7019    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -1.7960   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4538    4.3507   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    5.1992   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    2.7435    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    0.9951    2.1535 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  1  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
 15 10  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
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 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)-5'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

Traditional Name

5,7-dihydroxy-5'-isopropyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,2'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde

CAS Registry Number

77844-94-1

SMILES

CC(C)CC1CC2(CCC3(CC23)C(C)C)OC2=C1C(O)=C(C=O)C(O)=C2C=O

InChI Identifier

InChI=1S/C23H30O5/c1-12(2)7-14-8-23(6-5-22(13(3)4)9-17(22)23)28-21-16(11-25)19(26)15(10-24)20(27)18(14)21/h10-14,17,26-27H,5-9H2,1-4H3

InChI Key

DRQVGVASTZKOLP-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

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 - 121 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00032 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	0.026 g/L	ALOGPS
logP	3.86	ALOGPS
logP	6.58	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	-4.9	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	108.41 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.252	31661259
DarkChem	[M-H]-	186.929	31661259
DeepCCS	[M-2H]-	227.356	30932474
DeepCCS	[M+Na]+	203.006	30932474
AllCCS	[M+H]+	192.8	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Euglobal Ib	CC(C)CC1CC2(CCC3(CC23)C(C)C)OC2=C1C(O)=C(C=O)C(O)=C2C=O	3499.3	Standard polar	33892256
Euglobal Ib	CC(C)CC1CC2(CCC3(CC23)C(C)C)OC2=C1C(O)=C(C=O)C(O)=C2C=O	2889.7	Standard non polar	33892256
Euglobal Ib	CC(C)CC1CC2(CCC3(CC23)C(C)C)OC2=C1C(O)=C(C=O)C(O)=C2C=O	2965.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Euglobal Ib,1TMS,isomer #1	CC(C)CC1CC2(CCC3(C(C)C)CC23)OC2=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C)=C21	3058.2	Semi standard non polar	33892256
Euglobal Ib,1TMS,isomer #2	CC(C)CC1CC2(CCC3(C(C)C)CC23)OC2=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O)=C21	3090.9	Semi standard non polar	33892256
Euglobal Ib,2TMS,isomer #1	CC(C)CC1CC2(CCC3(C(C)C)CC23)OC2=C(C=O)C(O[Si](C)(C)C)=C(C=O)C(O[Si](C)(C)C)=C21	3106.5	Semi standard non polar	33892256
Euglobal Ib,1TBDMS,isomer #1	CC(C)CC1CC2(CCC3(C(C)C)CC23)OC2=C(C=O)C(O)=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C21	3302.9	Semi standard non polar	33892256
Euglobal Ib,1TBDMS,isomer #2	CC(C)CC1CC2(CCC3(C(C)C)CC23)OC2=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(C=O)C(O)=C21	3338.2	Semi standard non polar	33892256
Euglobal Ib,2TBDMS,isomer #1	CC(C)CC1CC2(CCC3(C(C)C)CC23)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	3552.3	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 Ib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9217000000-c20ede8b84ce8d137c16	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal Ib GC-MS (2 TMS) - 70eV, Positive	splash10-014i-9300580000-3ccd7b55249ef6760054	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Euglobal Ib 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 Ib 10V, Positive-QTOF	splash10-00kr-0139000000-424ec4e4c820f710ca36	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Positive-QTOF	splash10-014i-8395000000-32fbbc4a797e3435e6cb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Positive-QTOF	splash10-053r-9410000000-9f58bda346c206925aca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 10V, Positive-QTOF	splash10-00kr-0139000000-424ec4e4c820f710ca36	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Positive-QTOF	splash10-014i-8395000000-32fbbc4a797e3435e6cb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Positive-QTOF	splash10-053r-9410000000-9f58bda346c206925aca	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 10V, Negative-QTOF	splash10-000i-0009000000-334c867fc17c14f60cf3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Negative-QTOF	splash10-000i-0119000000-e5d304a6e3360c58c61e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Negative-QTOF	splash10-0002-3579000000-2efeeba774fd7f14c288	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 10V, Negative-QTOF	splash10-000i-0009000000-334c867fc17c14f60cf3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Negative-QTOF	splash10-000i-0119000000-e5d304a6e3360c58c61e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Negative-QTOF	splash10-0002-3579000000-2efeeba774fd7f14c288	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 10V, Negative-QTOF	splash10-000i-0009000000-ea07ab3655189a8d6aa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Negative-QTOF	splash10-000i-0009000000-cc7c814032c91d25f67b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Negative-QTOF	splash10-00r5-5059000000-69d1183865b5b1416b98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 10V, Positive-QTOF	splash10-000i-0009000000-7d2462abcafef448ce16	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 20V, Positive-QTOF	splash10-000i-0009000000-c7a1c30d498f3eac9766	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Euglobal Ib 40V, Positive-QTOF	splash10-0016-7229000000-3b70df70974d10409757	2021-09-22	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

FDB001332

KNApSAcK ID

Not Available

Chemspider ID

35013118

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73819907

PDB ID

Not Available

ChEBI ID

175084

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1813131

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 Ib (HMDB0030033)

MOL for HMDB0030033 (Euglobal Ib)

3D MOL for HMDB0030033 (Euglobal Ib)

3D SDF for HMDB0030033 (Euglobal Ib)

3D-SDF for HMDB0030033 (Euglobal Ib)

PDB for HMDB0030033 (Euglobal Ib)

3D PDB for HMDB0030033 (Euglobal Ib)

SMILES for HMDB0030033 (Euglobal Ib)

INCHI for HMDB0030033 (Euglobal Ib)

Structure for HMDB0030033 (Euglobal Ib)

3D Structure for HMDB0030033 (Euglobal Ib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra