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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:27 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036782

Secondary Accession Numbers

HMDB36782

Metabolite Identification

Common Name

Diosbulbin G

Description

Diosbulbin G 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 G is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, diosbulbin g has been detected, but not quantified in, root vegetables. This could make diosbulbin g a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061309202D          

 25 29  0  0  0  0            999 V2000
    0.5861   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23  3  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
M  END

HMDB0036782
     RDKit          3D
Diosbulbin G
 47 51  0  0  0  0  0  0  0  0999 V2000
    0.2805   -0.6008   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.3161   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.7825   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.3498   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.7339    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.0736    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.8083    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.8634    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.8534    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0171   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.9972   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.2005   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.5010   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -2.5839    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1032    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.4608    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -1.4340    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.5106    2.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.3588    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    1.0465    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.8991    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.2289    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.6340   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.1838   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.6025    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.0162   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.6496   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.3650   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.7322   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8983    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.9027   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.8521    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    0.6078    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    2.6086   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1137    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -3.3545   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -3.1440    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.1953   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.5111   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.1643    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    1.4074    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.5475   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    3.7887    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    1.8957    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.2423   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.0370   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.4337    1.3677 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 13  2  1  0
 25 15  1  0
 24  2  1  0
  9  5  2  0
 25 19  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
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv0541 05061309202D          

 25 29  0  0  0  0            999 V2000
    0.5861   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -3.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286   -1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853   -3.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -3.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7292   -1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -1.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -2.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23  3  1  0  0  0  0
 23  8  1  0  0  0  0
 24 14  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1

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

> <INCHI_KEY>
GFUMUSWDMNZQDZ-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49434789388117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.2652515343333335

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.220367179502887

> <JCHEM_PKA_STRONGEST_BASIC>
-2.702411395685437

> <JCHEM_POLAR_SURFACE_AREA>
85.97

> <JCHEM_REFRACTIVITY>
85.21

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036782
     RDKit          3D
Diosbulbin G
 47 51  0  0  0  0  0  0  0  0999 V2000
    0.2805   -0.6008   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.3161   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.7825   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.3498   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.7339    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.0736    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.8083    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.8634    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.8534    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0171   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.9972   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.2005   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.5010   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -2.5839    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1032    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.4608    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -1.4340    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.5106    2.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.3588    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    1.0465    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.8991    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.2289    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.6340   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.1838   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.6025    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.0162   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.6496   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.3650   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.7322   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8983    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.9027   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.8521    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    0.6078    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    2.6086   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1137    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -3.3545   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -3.1440    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.1953   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.5111   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.1643    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    1.4074    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.5475   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    3.7887    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    1.8957    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.2423   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.0370   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.4337    1.3677 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 13  2  1  0
 25 15  1  0
 24  2  1  0
  9  5  2  0
 25 19  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
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.094  -3.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.521  -7.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.998  -8.821   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.570  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.240  -2.600   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.760  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.429  -4.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.013  -7.354   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.765  -6.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.570  -1.830   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.240   0.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.090  -1.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.760  -1.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.430   0.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.764  -4.910   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.090  -0.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.320   2.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.095  -2.598   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.427  -2.602   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.904  -2.599   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.571   3.336   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.427  -1.827   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.538  -8.819   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.860   2.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.096  -4.138   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    3    9                                                       
CONECT    3    2   23                                                       
CONECT    4   10   11                                                       
CONECT    5   10   12                                                       
CONECT    6   13   14                                                       
CONECT    7   15   19                                                       
CONECT    8    9   23                                                       
CONECT    9    2    8   15                                                  
CONECT   10    4    5   20                                                  
CONECT   11    4   16   17                                                  
CONECT   12    5   16   19                                                  
CONECT   13    6   18   19                                                  
CONECT   14    6   16   24                                                  
CONECT   15    7    9   25                                                  
CONECT   16   11   12   14                                                  
CONECT   17   11   21   24                                                  
CONECT   18   13   22   25                                                  
CONECT   19    1    7   12   13                                             
CONECT   20   10                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23    3    8                                                       
CONECT   24   14   17                                                       
CONECT   25   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0036782
HETATM    1  C1  UNL     1       0.281  -0.601  -2.477  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.187  -0.316  -0.981  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.200   0.783  -0.630  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.607   0.350  -0.935  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.510   0.734   0.177  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.726   0.074   1.362  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.645   0.808   2.074  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.969   1.863   1.353  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.310   1.853   0.210  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.724  -1.017  -1.232  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.876  -1.997  -0.714  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.211  -3.201  -0.728  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.588  -1.501  -0.163  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.425  -2.584   0.013  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.806  -2.103   0.157  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.494  -2.461   1.347  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.371  -1.434   1.703  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.144  -1.511   2.684  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.180  -0.359   0.742  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.233   1.046   1.221  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.741   1.899   0.059  1.00  0.00           C  
HETATM   22  O6  UNL     1      -3.021   3.229   0.224  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.295   1.634  -0.305  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.193   0.184  -0.700  1.00  0.00           C  
HETATM   25  C19 UNL     1      -1.693  -0.603   0.443  1.00  0.00           C  
HETATM   26  H1  UNL     1       1.061   0.016  -2.963  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.513  -1.650  -2.675  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.671  -0.365  -3.000  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.944   1.732  -1.115  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.128   0.898   0.472  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.933   0.903  -1.836  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.261  -0.852   1.678  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.062   0.608   3.050  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.397   2.609  -0.560  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.833  -1.114   0.868  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.361  -3.355  -0.800  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.144  -3.144   0.948  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.444  -2.195  -0.743  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.695  -0.511  -0.226  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.534   1.164   2.072  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.234   1.407   1.471  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.341   1.547  -0.831  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.221   3.789   0.099  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.688   1.896   0.570  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.074   2.242  -1.187  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.881   0.037  -1.565  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.082  -0.434   1.368  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   13   24
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   25   38
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   25   39
CONECT   20   21   40   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   44   45
CONECT   24   25   46
CONECT   25   47
END

HMDB0036782
     RDKit          3D
Diosbulbin G
 47 51  0  0  0  0  0  0  0  0999 V2000
    0.2805   -0.6008   -2.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -0.3161   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.7825   -0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067    0.3498   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.7339    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    0.0736    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.8083    2.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    1.8634    1.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.8534    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.0171   -1.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.9972   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -3.2005   -0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -1.5010   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247   -2.5839    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -2.1032    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -2.4608    1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715   -1.4340    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440   -1.5106    2.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -0.3588    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327    1.0465    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    1.8991    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    3.2289    0.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    1.6340   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.1838   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927   -0.6025    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.0162   -2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.6496   -2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712   -0.3650   -2.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441    1.7322   -1.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282    0.8983    0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325    0.9027   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.8521    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    0.6078    3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    2.6086   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -1.1137    0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -3.3545   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -3.1440    0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4436   -2.1953   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.5111   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.1643    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    1.4074    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    1.5475   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    3.7887    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    1.8957    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.2423   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8808    0.0370   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -0.4337    1.3677 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
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 13  2  1  0
 25 15  1  0
 24  2  1  0
  9  5  2  0
 25 19  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
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Diosbulbin-g	HMDB

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.3744

Monoisotopic Molecular Weight

346.141638436

IUPAC Name

4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

Traditional Name

4-(furan-3-yl)-14-hydroxy-2-methyl-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

CAS Registry Number

67567-15-1

SMILES

CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036782)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036782)

Source

Endogenous

Endogenous (HMDB: HMDB0036782)

Plant

Plant (HMDB: HMDB0036782)

Exogenous

Food

Food (HMDB: HMDB0036782)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036782)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036782)

Nutrient

Nutrient (HMDB: HMDB0036782)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036782)

Emulsifier (HMDB: HMDB0036782)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 - 217 °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	1.51	ALOGPS
logP	1.27	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	15.22	ChemAxon
pKa (Strongest Basic)	-2.7	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	35.49 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]+	180.305	31661259
DarkChem	[M-H]-	172.954	31661259
DeepCCS	[M-2H]-	216.986	30932474
DeepCCS	[M+Na]+	192.899	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 G	CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1	3726.1	Standard polar	33892256
Diosbulbin G	CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1	2724.1	Standard non polar	33892256
Diosbulbin G	CC12CC(OC(=O)C1CC1OC(=O)C3CC(O)CC2C13)C1=COC=C1	3334.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin G,1TMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3CC(O[Si](C)(C)C)CC2C13	3099.0	Semi standard non polar	33892256
Diosbulbin G,1TBDMS,isomer #1	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3CC(O[Si](C)(C)C(C)(C)C)CC2C13	3333.3	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 - Diosbulbin G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pyi-3359000000-64a41e90fdce9978e633	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin G GC-MS (1 TMS) - 70eV, Positive	splash10-05ir-5269100000-426dc0f451986f99b5dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin G 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 G 10V, Positive-QTOF	splash10-004j-0019000000-2739de1ae43c4873f102	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 20V, Positive-QTOF	splash10-0fc1-2069000000-2eddac08841db638ee29	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 40V, Positive-QTOF	splash10-0bta-5391000000-adbfaf5494c70bd5e249	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 10V, Negative-QTOF	splash10-0f6t-0019000000-d732d0d8fd1d859ac62b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 20V, Negative-QTOF	splash10-0f92-1039000000-0eac912d22b04d488fbd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 40V, Negative-QTOF	splash10-066r-1090000000-f72ec268d40b3f0c3473	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 10V, Negative-QTOF	splash10-0002-0009000000-4596b1ec701d08b3219b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 20V, Negative-QTOF	splash10-0002-1009000000-8500bfbd137c3d14dc4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 40V, Negative-QTOF	splash10-00kf-9076000000-6e86800ec068f6aec785	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 10V, Positive-QTOF	splash10-0002-0019000000-fcad197d3834e495e203	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 20V, Positive-QTOF	splash10-0f92-0069000000-dbf86b815d74d4d5f13a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin G 40V, Positive-QTOF	splash10-0udl-2096000000-b0dee15dbb17d2b8505c	2021-09-24	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

FDB015724

KNApSAcK ID

Not Available

Chemspider ID

291649

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

329252

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 G (HMDB0036782)

MOL for HMDB0036782 (Diosbulbin G)

3D MOL for HMDB0036782 (Diosbulbin G)

3D SDF for HMDB0036782 (Diosbulbin G)

3D-SDF for HMDB0036782 (Diosbulbin G)

PDB for HMDB0036782 (Diosbulbin G)

3D PDB for HMDB0036782 (Diosbulbin G)

SMILES for HMDB0036782 (Diosbulbin G)

INCHI for HMDB0036782 (Diosbulbin G)

Structure for HMDB0036782 (Diosbulbin G)

3D Structure for HMDB0036782 (Diosbulbin G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra