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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:14 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035110

Secondary Accession Numbers

HMDB35110

Metabolite Identification

Common Name

8-Epidiosbulbin E acetate

Description

8-Epidiosbulbin E acetate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 8-Epidiosbulbin E acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 8-epidiosbulbin e acetate has been detected, but not quantified in, root vegetables. This could make 8-epidiosbulbin e acetate a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241208332D          

 28 32  0  0  0  0            999 V2000
    3.0610   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    1.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0035110
     RDKit          3D
8-Epidiosbulbin E acetate
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.7086    3.0281   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    2.3787    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    2.5132    1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.6060   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0037    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    1.6130    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.7543    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.5383    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2994    2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.4367    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.2251    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.4743   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1530   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.6198   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.1829   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.1271    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.2751   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.5034    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.5009    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.0109   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.5305   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.8762   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -2.4304   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -0.9143   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.8277   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    0.1104   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.0259   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.4756    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.6504   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    2.9622   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    4.1237   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    1.2551    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.5465   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    2.6409    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.4736    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.5409    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.3663   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    0.5420   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.5277    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3760   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.2573   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -2.0691    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -0.9418    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.1618    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.7184   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -3.0038   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.9115    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.9371   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -2.8378   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.6491    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.3946   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.0014    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  5  1  0
 18  7  1  0
 28 20  1  0
 16 12  2  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 28 52  1  0
M  END


  Mrv0541 02241208332D          

 28 32  0  0  0  0            999 V2000
    3.0610   -1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809   -2.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7568   -0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219   -1.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    1.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    1.5468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0735    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035110

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-10(22)26-16-7-15-20(24)28-17(11-3-4-25-9-11)8-21(15,2)14-6-12-5-13(18(14)16)19(23)27-12/h3-4,9,12-18H,5-8H2,1-2H3

> <INCHI_KEY>
DYSOIAQEKRDXRB-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41399130143701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl acetate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.7063769446666668

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190209983977844

> <JCHEM_POLAR_SURFACE_AREA>
92.04000000000002

> <JCHEM_REFRACTIVITY>
94.36149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035110
     RDKit          3D
8-Epidiosbulbin E acetate
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.7086    3.0281   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    2.3787    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    2.5132    1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.6060   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0037    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    1.6130    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.7543    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.5383    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2994    2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.4367    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.2251    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.4743   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1530   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.6198   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.1829   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.1271    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.2751   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.5034    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.5009    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.0109   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.5305   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.8762   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -2.4304   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -0.9143   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.8277   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    0.1104   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.0259   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.4756    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.6504   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    2.9622   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    4.1237   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    1.2551    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.5465   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    2.6409    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.4736    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.5409    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.3663   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    0.5420   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.5277    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3760   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.2573   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -2.0691    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -0.9418    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.1618    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.7184   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -3.0038   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.9115    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.9371   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -2.8378   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.6491    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.3946   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.0014    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  5  1  0
 18  7  1  0
 28 20  1  0
 16 12  2  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 28 52  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       5.714  -3.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.239  -3.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.116  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.468  -0.921   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.574  -2.027   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.764  -0.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.116  -1.658   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.010  -2.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.764  -3.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.413  -3.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.413  -1.658   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.362  -4.239   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.099  -2.887   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.574  -2.764   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.764   0.798   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.764  -0.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.413  -1.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.061  -0.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.552  -2.396   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.290   3.010   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.413   1.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.061   0.552   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.290   1.413   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.642   0.798   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.870   1.658   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.519   2.887   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.870   2.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.870   4.239   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    7   11   24                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   18                                                  
CONECT   12    9   13                                                       
CONECT   13    7   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   21                                                       
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   11   17   19   22                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   15   20   22                                                  
CONECT   22   18   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    6   23   25                                                  
CONECT   25   24   27                                                       
CONECT   26   27                                                            
CONECT   27   25   26   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0035110
HETATM    1  C1  UNL     1      -4.709   3.028  -0.880  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.770   2.379   0.089  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.928   2.513   1.328  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.692   1.606  -0.327  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.819   1.004   0.625  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.426   1.613   0.489  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.446   0.754   1.416  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.615   1.538   1.811  1.00  0.00           C  
HETATM    9  O3  UNL     1       1.542   2.299   2.796  1.00  0.00           O  
HETATM   10  O4  UNL     1       2.778   1.437   1.106  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.065   0.225   0.407  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.251   0.474  -0.420  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.525   0.153  -1.738  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.794   0.620  -2.028  1.00  0.00           C  
HETATM   15  O5  UNL     1       6.243   1.183  -0.948  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.385   1.127   0.022  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.884  -0.275  -0.352  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.760  -0.503   0.669  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.310  -1.501   1.683  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.464  -1.011  -0.015  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.556  -2.530  -0.019  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.691  -2.876  -0.993  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.973  -2.430  -0.282  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.854  -0.914  -0.460  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.332  -0.828  -1.838  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.427   0.110  -2.671  1.00  0.00           O  
HETATM   27  O7  UNL     1      -1.663  -2.026  -2.116  1.00  0.00           O  
HETATM   28  C21 UNL     1      -1.748  -0.476   0.506  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.505   2.650  -1.890  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.751   2.962  -0.558  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.440   4.124  -0.849  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.147   1.255   1.667  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.043   1.547  -0.538  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.406   2.641   0.873  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.159   0.474   2.305  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.317  -0.541   1.180  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.849  -0.366  -2.389  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.334   0.542  -2.975  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.521   1.528   1.033  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.550   0.376  -1.164  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.125  -1.257  -0.774  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.498  -2.069   2.173  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.823  -0.942   2.510  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.079  -2.162   1.238  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.388  -0.718  -1.099  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.385  -3.004  -0.319  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.925  -2.912   0.978  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.709  -3.937  -1.241  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.865  -2.838  -0.755  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.918  -2.649   0.807  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.792  -0.395  -0.291  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.975  -1.001   1.469  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   28   32
CONECT    6    7   33   34
CONECT    7    8   18   35
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   17   36
CONECT   12   13   16   16
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16
CONECT   16   39
CONECT   17   18   40   41
CONECT   18   19   20
CONECT   19   42   43   44
CONECT   20   21   28   45
CONECT   21   22   46   47
CONECT   22   23   27   48
CONECT   23   24   49   50
CONECT   24   25   28   51
CONECT   25   26   26   27
CONECT   28   52
END

HMDB0035110
     RDKit          3D
8-Epidiosbulbin E acetate
 52 56  0  0  0  0  0  0  0  0999 V2000
   -4.7086    3.0281   -0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7696    2.3787    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278    2.5132    1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.6060   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0037    0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261    1.6130    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.7543    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    1.5383    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.2994    2.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    1.4367    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.2251    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    0.4743   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.1530   -1.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.6198   -2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    1.1829   -0.9475 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    1.1271    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838   -0.2751   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7599   -0.5034    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -1.5009    1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -1.0109   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -2.5305   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -2.8762   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -2.4304   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -0.9143   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.8277   -1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    0.1104   -2.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -2.0259   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.4756    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5053    2.6504   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    2.9622   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405    4.1237   -0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    1.2551    1.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    1.5465   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    2.6409    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589    0.4736    2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3167   -0.5409    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.3663   -2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3344    0.5420   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5214    1.5277    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.3760   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.2573   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -2.0691    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -0.9418    2.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -2.1618    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.7184   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -3.0038   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -2.9115    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088   -3.9371   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -2.8378   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.6491    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917   -0.3946   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.0014    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  5  1  0
 18  7  1  0
 28 20  1  0
 16 12  2  0
 27 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Epidiosbulbin e acetic acid	Generator
8-(Furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl acetic acid	Generator
8-Epidiosbulbin e acetate	MeSH

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Weight

388.4111

Monoisotopic Molecular Weight

388.152203122

IUPAC Name

8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl acetate

Traditional Name

8-(furan-3-yl)-10-methyl-6,15-dioxo-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1

InChI Identifier

InChI=1S/C21H24O7/c1-10(22)26-16-7-15-20(24)28-17(11-3-4-25-9-11)8-21(15,2)14-6-12-5-13(18(14)16)19(23)27-12/h3-4,9,12-18H,5-8H2,1-2H3

InChI Key

DYSOIAQEKRDXRB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.71	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	92.04 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.36 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.609	31661259
DarkChem	[M-H]-	185.069	31661259
DeepCCS	[M-2H]-	219.113	30932474
DeepCCS	[M+Na]+	194.401	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	194.6	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Epidiosbulbin E acetate	CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1	4070.4	Standard polar	33892256
8-Epidiosbulbin E acetate	CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1	2749.6	Standard non polar	33892256
8-Epidiosbulbin E acetate	CC(=O)OC1CC2C(=O)OC(CC2(C)C2CC3CC(C12)C(=O)O3)C1=COC=C1	3265.2	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 - 8-Epidiosbulbin E acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3269000000-b39acdbd74c7f48472e6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Epidiosbulbin E acetate 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 - 8-Epidiosbulbin E acetate 10V, Positive-QTOF	splash10-000j-0009000000-713e56c0b82fa200d41c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 20V, Positive-QTOF	splash10-004v-1019000000-12bc23f96ec069176196	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 40V, Positive-QTOF	splash10-00di-7987000000-de63f80006b833504e14	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 10V, Negative-QTOF	splash10-000l-1009000000-40470456696f86af0a90	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 20V, Negative-QTOF	splash10-0k9g-2019000000-667cf9a90442720269b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 40V, Negative-QTOF	splash10-0rkd-6039000000-d6d1d8559e10dd5f0006	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 10V, Negative-QTOF	splash10-052r-4009000000-561521beed9a39cc0372	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-6e8bf205e3174c652110	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 40V, Negative-QTOF	splash10-0a4l-9000000000-c026a680d7ecd47b7466	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 10V, Positive-QTOF	splash10-000i-0009000000-3a71763c11308b232a1a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 20V, Positive-QTOF	splash10-002s-0029000000-9f5cc5167459c8031b14	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Epidiosbulbin E acetate 40V, Positive-QTOF	splash10-0012-2229000000-8bd55adb7b763d514037	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB013741

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751666

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 8-Epidiosbulbin E acetate (HMDB0035110)

MOL for HMDB0035110 (8-Epidiosbulbin E acetate)

3D MOL for HMDB0035110 (8-Epidiosbulbin E acetate)

3D SDF for HMDB0035110 (8-Epidiosbulbin E acetate)

3D-SDF for HMDB0035110 (8-Epidiosbulbin E acetate)

PDB for HMDB0035110 (8-Epidiosbulbin E acetate)

3D PDB for HMDB0035110 (8-Epidiosbulbin E acetate)

SMILES for HMDB0035110 (8-Epidiosbulbin E acetate)

INCHI for HMDB0035110 (8-Epidiosbulbin E acetate)

Structure for HMDB0035110 (8-Epidiosbulbin E acetate)

3D Structure for HMDB0035110 (8-Epidiosbulbin E acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra