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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:15 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036779

Secondary Accession Numbers

HMDB36779

Metabolite Identification

Common Name

Diosbulbin E

Description

Diosbulbin E 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. Diosbulbin E has been detected, but not quantified in, root vegetables. This could make diosbulbin e a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Diosbulbin E.

Structure

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

  Mrv0541 02241219342D          

 25 29  0  0  0  0            999 V2000
    1.7653   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    2.7509    0.0000 O   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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
M  END

HMDB0036779
     RDKit          3D
Diosbulbin E
 47 51  0  0  0  0  0  0  0  0999 V2000
   -0.0502   -2.1126    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.6559    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.1279    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.8681    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.0593    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.3997    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    1.7649    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.7312   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.3094   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6051   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.0449   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.1041   -3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.3576   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8242   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.1220   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.4029   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -0.0631   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.8796   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    0.2605    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.5274    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.3024    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.1026    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.8740    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0978    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.1415   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -2.3679    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -2.3251    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.7893   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.9647    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -0.1729    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.5690    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.9959    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    2.7503    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.3162   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7428   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.8494   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -0.8371   -3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.1984   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    1.7958   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.0961   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.0711   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    0.8737    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -0.8053    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.3998    3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.0780    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -1.3598    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.1822    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 13  2  1  0
 22 17  1  0
 22  2  1  0
  9  5  2  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

  Mrv0541 02241219342D          

 25 29  0  0  0  0            999 V2000
    1.7653   -2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2723   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    1.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    1.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    2.1758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056    2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410    2.7509    0.0000 O   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 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
M  END
> <DATABASE_ID>
HMDB0036779

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3

> <INCHI_KEY>
OEIFXOHVCYVTGK-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1978352768674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecane-6,15-dione

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2652515343333335

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.880107885933313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851240810692768

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
85.21

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecane-6,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036779
     RDKit          3D
Diosbulbin E
 47 51  0  0  0  0  0  0  0  0999 V2000
   -0.0502   -2.1126    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.6559    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.1279    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.8681    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.0593    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.3997    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    1.7649    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.7312   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.3094   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6051   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.0449   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.1041   -3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.3576   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8242   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.1220   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.4029   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -0.0631   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.8796   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    0.2605    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.5274    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.3024    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.1026    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.8740    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0978    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.1415   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -2.3679    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -2.3251    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.7893   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.9647    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -0.1729    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.5690    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.9959    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    2.7503    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.3162   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7428   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.8494   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -0.8371   -3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.1984   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    1.7958   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.0961   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.0711   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    0.8737    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -0.8053    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.3998    3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.0780    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -1.3598    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.1822    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 13  2  1  0
 22 17  1  0
 22  2  1  0
  9  5  2  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  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       3.295  -5.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.375  -3.756   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.295  -2.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.828  -3.142   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.828  -4.675   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.537   1.149   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.843   2.682   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.376   2.988   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.376   1.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.142   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.609   0.077   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.369   1.456   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.909   2.835   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.828   4.061   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.061  -0.077   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.988  -1.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.609  -0.690   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.996   0.688   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.231  -0.843   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.522   2.528   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.601   1.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.069   1.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.762   3.141   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.384   3.754   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.077   5.135   0.000  0.00  0.00           O+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   18                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11    6   10                                                       
CONECT   12   10   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13                                                            
CONECT   15   16   21                                                       
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    6   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    7   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0036779
HETATM    1  C1  UNL     1      -0.050  -2.113   0.269  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.185  -0.656   0.017  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.375  -0.128   0.803  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.629  -0.868   0.463  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.779   0.059   0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.886   1.400   0.525  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.157   1.765   0.082  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.764   0.731  -0.447  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.965  -0.309  -0.381  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.475  -1.605  -0.760  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.748  -1.045  -1.813  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.118  -1.104  -3.009  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.482  -0.358  -1.448  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.680  -0.824  -2.277  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.842   0.122  -1.969  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.415   1.403  -2.267  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.194  -0.063  -0.531  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.297   0.880  -0.092  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.890   0.261   1.180  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.740   0.527   2.154  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.520  -0.302   1.794  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.048   0.103   0.415  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.432   1.874   1.830  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.660   2.098   0.464  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.376   3.141  -0.171  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.137  -2.368   0.189  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.279  -2.325   1.324  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.487  -2.789  -0.394  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.445   0.965   0.527  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.177  -0.173   1.877  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.849  -1.569   1.296  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.142   1.996   0.996  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.576   2.750   0.162  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.177  -1.316  -0.735  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.548   0.743  -1.544  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.952  -1.849  -1.915  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.438  -0.837  -3.342  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.702  -0.198  -2.580  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.982   1.796  -2.976  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.615  -1.096  -0.423  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.046   1.071  -0.854  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.734   0.874   1.491  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.090  -0.805   1.050  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.048   0.400   3.193  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.750  -0.078   2.538  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.836  -1.360   1.831  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.767   1.182   0.481  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   13   22
CONECT    3    4   29   30
CONECT    4    5   10   31
CONECT    5    6    9    9
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9
CONECT    9   34
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   35
CONECT   14   15   36   37
CONECT   15   16   17   38
CONECT   16   39
CONECT   17   18   22   40
CONECT   18   19   24   41
CONECT   19   20   42   43
CONECT   20   21   23   44
CONECT   21   22   45   46
CONECT   22   47
CONECT   23   24
CONECT   24   25   25
END

HMDB0036779
     RDKit          3D
Diosbulbin E
 47 51  0  0  0  0  0  0  0  0999 V2000
   -0.0502   -2.1126    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -0.6559    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.1279    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.8681    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787    0.0593    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    1.3997    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    1.7649    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    0.7312   -0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648   -0.3094   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747   -1.6051   -0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.0449   -1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.1041   -3.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.3576   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -0.8242   -2.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    0.1220   -1.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    1.4029   -2.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943   -0.0631   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2967    0.8796   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    0.2605    1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7403    0.5274    2.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -0.3024    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.1026    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4321    1.8740    1.8300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6601    2.0978    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    3.1415   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374   -2.3679    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788   -2.3251    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -2.7893   -0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    0.9647    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -0.1729    1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492   -1.5690    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.9959    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    2.7503    0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -1.3162   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    0.7428   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.8494   -1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -0.8371   -3.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024   -0.1984   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818    1.7958   -2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.0961   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0458    1.0711   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    0.8737    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -0.8053    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    0.3998    3.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.0780    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -1.3598    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    1.1822    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 13  2  1  0
 22 17  1  0
 22  2  1  0
  9  5  2  0
 24 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diosbulbin-e	HMDB

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.3744

Monoisotopic Molecular Weight

346.141638436

IUPAC Name

8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecane-6,15-dione

Traditional Name

8-(furan-3-yl)-3-hydroxy-10-methyl-7,14-dioxatetracyclo[11.2.1.0²,¹¹.0⁵,¹⁰]hexadecane-6,15-dione

CAS Registry Number

67567-14-0

SMILES

CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1

InChI Identifier

InChI=1S/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-16,20H,4-7H2,1H3

InChI Key

OEIFXOHVCYVTGK-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

Substituents

Naphthopyran
Naphthalene
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Pyran
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036779)

Source

Endogenous

Endogenous (HMDB: HMDB0036779)

Plant

Plant (HMDB: HMDB0036779)

Exogenous

Food

Food (HMDB: HMDB0036779)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036779)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036779)

Role

Biological role

Energy source (HMDB: HMDB0036779)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036779)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 237 °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	0.3 g/L	ALOGPS
logP	1.57	ALOGPS
logP	1.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	35.2 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]+	180.746	31661259
DarkChem	[M-H]-	177.46	31661259
DeepCCS	[M-2H]-	214.269	30932474
DeepCCS	[M+Na]+	189.794	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.1	32859911
AllCCS	[M+NH4]+	185.8	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	186.2	32859911
AllCCS	[M+Na-2H]-	186.0	32859911
AllCCS	[M+HCOO]-	185.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin E	CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1	3740.1	Standard polar	33892256
Diosbulbin E	CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1	2728.5	Standard non polar	33892256
Diosbulbin E	CC12CC(OC(=O)C1CC(O)C1C3CC(CC21)OC3=O)C1=COC=C1	3336.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin E,1TMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CC(O[Si](C)(C)C)C1C3CC(CC12)OC3=O	3105.9	Semi standard non polar	33892256
Diosbulbin E,1TBDMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CC(O[Si](C)(C)C(C)(C)C)C1C3CC(CC12)OC3=O	3352.9	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 - Diosbulbin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-11vj-2397000000-6c8b0fa5d547b97270b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin E GC-MS (1 TMS) - 70eV, Positive	splash10-00e9-3049000000-4a86c80c14361645df78	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin E 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 - Diosbulbin E 10V, Positive-QTOF	splash10-002b-0019000000-c0a0d553848729345e32	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 20V, Positive-QTOF	splash10-005a-2169000000-3b9f1e8b1c919a611de0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 40V, Positive-QTOF	splash10-00dj-4972000000-25b3f71d352f164159cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 10V, Negative-QTOF	splash10-0f6t-0019000000-dce92c1ea641ebdf780c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 20V, Negative-QTOF	splash10-0f6t-1039000000-8a4800175181e1372abc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 40V, Negative-QTOF	splash10-066r-2091000000-204962e5555112716062	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 10V, Negative-QTOF	splash10-0002-0009000000-c3b51449574c3fb8238f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 20V, Negative-QTOF	splash10-00kb-1009000000-fbea152ff669710887b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 40V, Negative-QTOF	splash10-014l-9088000000-f787a8fde2c0a6b132aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 10V, Positive-QTOF	splash10-0002-0029000000-7a849bfa0f4135c53373	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 20V, Positive-QTOF	splash10-0kbb-0096000000-4310ed1cf8ebb405c236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin E 40V, Positive-QTOF	splash10-0fr6-5498000000-fffe6b52a59ab11560bd	2021-09-22	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

FDB015721

KNApSAcK ID

Not Available

Chemspider ID

55148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61204

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 Diosbulbin E (HMDB0036779)

MOL for HMDB0036779 (Diosbulbin E)

3D MOL for HMDB0036779 (Diosbulbin E)

3D SDF for HMDB0036779 (Diosbulbin E)

3D-SDF for HMDB0036779 (Diosbulbin E)

PDB for HMDB0036779 (Diosbulbin E)

3D PDB for HMDB0036779 (Diosbulbin E)

SMILES for HMDB0036779 (Diosbulbin E)

INCHI for HMDB0036779 (Diosbulbin E)

Structure for HMDB0036779 (Diosbulbin E)

3D Structure for HMDB0036779 (Diosbulbin E)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra