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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:03:11 UTC

Update Date

2022-03-07 02:54:22 UTC

HMDB ID

HMDB0035109

Secondary Accession Numbers

HMDB35109

Metabolite Identification

Common Name

Diosbulbin D

Description

Diosbulbin D 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 D is an extremely weak basic (essentially neutral) compound (based on its pKa). Diosbulbin D is found in root vegetables and is a constituent of Dioscorea bulbifera (air potato).

Structure

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

  Mrv1652303062020452D          

 28 32  0  0  1  0            999 V2000
    1.5204   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8058   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5204   -3.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -4.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -5.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -4.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -3.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -4.5137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5396   -5.0377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3467   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -3.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8515   -5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  3 11  1  1  0  0  0
  1 12  1  1  0  0  0
 15 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  7 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 19 23  1  0  0  0  0
 26 19  1  0  0  0  0
  3 21  1  0  0  0  0
 21  9  1  6  0  0  0
 22  7  1  0  0  0  0
 22 10  1  1  0  0  0
 23 24  1  6  0  0  0
  4 28  1  6  0  0  0
M  END

HMDB0035109
     RDKit          3D
Diosbulbin D
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.2539   -1.0068    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.4881    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2349    0.5263   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.0555   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6642    0.7463   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.7234    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    1.6471    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.1730   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    1.6763   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.4298   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.2529   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.4897   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.6153   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8202   -2.6102   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.8559   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -2.1566   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.7359   -0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593    0.0744   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9323    0.8800    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    1.8674    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4563    1.1232    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.2315   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859    2.2299   -0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.1912   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2490   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.5392    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -1.6876    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.1481    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.1536    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.2548   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0737   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    0.1102    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.8838    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    1.9801   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.1728   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -3.3444   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -3.1481    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -1.1211    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -0.4934   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    0.2446    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.4782    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.7052    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.5299    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    1.8866    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.8594   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  2  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  6
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  6
 14 36  1  0
 14 37  1  0
 17 38  1  1
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  6
M  END

  Mrv1652303062020452D          

 28 32  0  0  1  0            999 V2000
    1.5204   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8058   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5204   -3.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -4.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -5.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -4.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -3.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -4.5137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5396   -5.0377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3467   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -3.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8515   -5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  3 11  1  1  0  0  0
  1 12  1  1  0  0  0
 15 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  7 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 19 23  1  0  0  0  0
 26 19  1  0  0  0  0
  3 21  1  0  0  0  0
 21  9  1  6  0  0  0
 22  7  1  0  0  0  0
 22 10  1  1  0  0  0
 23 24  1  6  0  0  0
  4 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0035109

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/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/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1

> <INCHI_KEY>
FJCWYLRNGKSUCH-OXIVVSFQSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80856123619262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.650765788

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.93171940252858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885688624459855

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
84.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035109
     RDKit          3D
Diosbulbin D
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.2539   -1.0068    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.4881    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2349    0.5263   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.0555   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6642    0.7463   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.7234    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    1.6471    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.1730   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    1.6763   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.4298   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.2529   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.4897   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.6153   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8202   -2.6102   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.8559   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -2.1566   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.7359   -0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593    0.0744   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9323    0.8800    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    1.8674    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4563    1.1232    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.2315   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859    2.2299   -0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.1912   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2490   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.5392    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -1.6876    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.1481    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.1536    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.2548   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0737   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    0.1102    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.8838    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    1.9801   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.1728   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -3.3444   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -3.1481    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -1.1211    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -0.4934   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    0.2446    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.4782    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.7052    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.5299    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    1.8866    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.8594   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  2  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  6
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  6
 14 36  1  0
 14 37  1  0
 17 38  1  1
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  6
M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0       2.838  -3.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.504  -4.575   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.504  -6.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.838  -6.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.172  -6.115   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.172  -4.575   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.505  -9.195   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.838  -8.425   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       0.170  -5.345   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0       0.171  -9.965   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       1.505  -7.655   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.838  -2.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.084  -1.360   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.608   0.105   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.068   0.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.592  -1.360   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.505  -6.885   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.505 -10.735   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.418  -7.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.059  -5.943   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.159  -6.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.182  -8.426   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.007  -9.404   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.514  -9.083   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.203  -7.706   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.555  -6.308   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.456 -10.302   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0       2.838  -5.345   0.000  0.00  0.00           H+0
CONECT    1    2   12    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11   21                                             
CONECT    4    3    5    8   28                                             
CONECT    5    4    6   17                                                  
CONECT    6    1    5                                                       
CONECT    7    8   18   22                                                  
CONECT    8    7    4                                                       
CONECT    9   21                                                            
CONECT   10   22                                                            
CONECT   11    3                                                            
CONECT   12    1   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   15   12                                                       
CONECT   17    5                                                            
CONECT   18    7                                                            
CONECT   19   23   26                                                       
CONECT   20   21   26                                                       
CONECT   21   20   22    3    9                                             
CONECT   22   21   23    7   10                                             
CONECT   23   22   19   24                                                  
CONECT   24   27   25   23                                                  
CONECT   25   24   26                                                       
CONECT   26   20   25   19                                                  
CONECT   27   24                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0035109
HETATM    1  C1  UNL     1       0.254  -1.007   1.463  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.135  -0.488   0.024  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.235   0.526  -0.198  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.527  -0.055  -0.661  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.664   0.746  -0.222  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.255   0.723   1.021  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.307   1.647   1.006  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.313   2.173  -0.194  1.00  0.00           O  
HETATM    9  C8  UNL     1       4.367   1.676  -0.954  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.654  -1.430  -0.266  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.613  -2.253  -0.643  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.722  -3.490  -0.752  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.310  -1.615  -0.929  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.820  -2.610  -0.907  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.087  -1.856  -1.122  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.850  -2.157  -2.019  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.357  -0.736  -0.192  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.559   0.074  -0.551  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.932   0.880   0.703  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.758   1.867   0.726  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.456   1.123   1.057  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.176   0.231  -0.131  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.686   2.230  -0.641  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.128   1.191  -1.450  1.00  0.00           C  
HETATM   25  O6  UNL     1      -3.135   1.249  -2.703  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.218  -1.539   1.586  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.605  -1.688   1.679  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.273  -0.148   2.164  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.383   1.154   0.728  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.887   1.255  -0.985  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.521  -0.074  -1.790  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.972   0.110   1.865  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.987   1.884   1.830  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.197   1.980  -1.997  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.309  -1.173  -1.968  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.641  -3.344  -1.724  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.830  -3.148   0.077  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.492  -1.121   0.848  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.399  -0.493  -0.945  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.938   0.245   1.596  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.838   1.478   0.549  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.934   2.705   1.397  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.679   0.530   1.965  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.684   1.887   1.214  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.116   0.859  -1.039  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   16   17
CONECT   17   18   22   38
CONECT   18   19   24   39
CONECT   19   20   40   41
CONECT   20   21   23   42
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   25
END

HMDB0035109
     RDKit          3D
Diosbulbin D
 45 49  0  0  0  0  0  0  0  0999 V2000
    0.2539   -1.0068    1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.4881    0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2349    0.5263   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272   -0.0555   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6642    0.7463   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2552    0.7234    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3066    1.6471    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    2.1730   -0.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665    1.6763   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.4298   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -2.2529   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -3.4897   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -1.6153   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8202   -2.6102   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.8559   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -2.1566   -2.0194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -0.7359   -0.1919 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593    0.0744   -0.5507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9323    0.8800    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    1.8674    0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4563    1.1232    1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.2315   -0.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6859    2.2299   -0.6414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.1912   -1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    1.2490   -2.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.5392    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -1.6876    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -0.1481    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.1536    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.2548   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205   -0.0737   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    0.1102    1.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868    1.8838    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    1.9801   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.1728   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -3.3444   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -3.1481    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -1.1211    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -0.4934   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    0.2446    1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    1.4782    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9336    2.7052    1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.5299    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    1.8866    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.8594   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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  2  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  6
  6 32  1  0
  7 33  1  0
  9 34  1  0
 13 35  1  6
 14 36  1  0
 14 37  1  0
 17 38  1  1
 18 39  1  6
 19 40  1  0
 19 41  1  0
 20 42  1  1
 21 43  1  0
 21 44  1  0
 22 45  1  6
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Neodiosbulbin	HMDB
Diosbulbin D	HMDB

Chemical Formula

C₁₉H₂₀O₆

Average Molecular Weight

344.363

Monoisotopic Molecular Weight

344.125988364

IUPAC Name

(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

Traditional Name

(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

CAS Registry Number

66756-57-8

SMILES

[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O

InChI Identifier

InChI=1S/C19H20O6/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/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1

InChI Key

FJCWYLRNGKSUCH-OXIVVSFQSA-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
Oxane
Pyran
Heteroaromatic compound
Furan
Oxolane
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
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: HMDB0035109)

Source

Endogenous

Endogenous (HMDB: HMDB0035109)

Plant

Plant (HMDB: HMDB0035109)

Exogenous

Food

Food (HMDB: HMDB0035109)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0035109)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035109)

Role

Biological role

Energy source (HMDB: HMDB0035109)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035109)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	229 - 230 °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	0.24 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.65	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	16.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	82.81 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	84.28 m³·mol⁻¹	ChemAxon
Polarizability	33.81 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
DeepCCS	[M-2H]-	214.001	30932474
DeepCCS	[M+Na]+	188.433	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.1	32859911
AllCCS	[M+NH4]+	183.6	32859911
AllCCS	[M+Na]+	184.4	32859911
AllCCS	[M-H]-	182.2	32859911
AllCCS	[M+Na-2H]-	181.7	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin D	[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O	3868.1	Standard polar	33892256
Diosbulbin D	[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O	2779.1	Standard non polar	33892256
Diosbulbin D	[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O	3225.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbin D,1TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	2936.0	Semi standard non polar	33892256
Diosbulbin D,1TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	2729.5	Standard non polar	33892256
Diosbulbin D,1TMS,isomer #2	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1C=C(O[Si](C)(C)C)[C@@H]1[C@H]3C[C@@H](C[C@H]12)OC3=O	2888.8	Semi standard non polar	33892256
Diosbulbin D,1TMS,isomer #2	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1C=C(O[Si](C)(C)C)[C@@H]1[C@H]3C[C@@H](C[C@H]12)OC3=O	2691.3	Standard non polar	33892256
Diosbulbin D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](C[C@@H]3C[C@H]2C(=O)O3)[C@]2(C)C[C@@H](C3=COC=C3)OC(=O)[C@H]2C1	3186.0	Semi standard non polar	33892256
Diosbulbin D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](C[C@@H]3C[C@H]2C(=O)O3)[C@]2(C)C[C@@H](C3=COC=C3)OC(=O)[C@H]2C1	2979.1	Standard non polar	33892256
Diosbulbin D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2C(=O)O[C@H](C3=COC=C3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@@H](C(=O)O3)[C@@H]12	3125.8	Semi standard non polar	33892256
Diosbulbin D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C[C@@H]2C(=O)O[C@H](C3=COC=C3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@@H](C(=O)O3)[C@@H]12	2912.0	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 D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbin D 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 D 10V, Positive-QTOF	splash10-0002-0009000000-4d2b71e6e05471d297ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin D 20V, Positive-QTOF	splash10-0002-0049000000-3c0c5be6c2759c5f9d8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin D 40V, Positive-QTOF	splash10-00ke-4294000000-67da17ae03a7629dbe49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin D 10V, Negative-QTOF	splash10-0006-0009000000-48250ff27042a4c0a8fa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin D 20V, Negative-QTOF	splash10-0006-0019000000-ab37804ccdef63ce68f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbin D 40V, Negative-QTOF	splash10-014j-9164000000-7a362a52d1b2808da232	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

FDB013740

KNApSAcK ID

C00057493

Chemspider ID

10308457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21723241

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 D (HMDB0035109)

MOL for HMDB0035109 (Diosbulbin D)

3D MOL for HMDB0035109 (Diosbulbin D)

3D SDF for HMDB0035109 (Diosbulbin D)

3D-SDF for HMDB0035109 (Diosbulbin D)

PDB for HMDB0035109 (Diosbulbin D)

3D PDB for HMDB0035109 (Diosbulbin D)

SMILES for HMDB0035109 (Diosbulbin D)

INCHI for HMDB0035109 (Diosbulbin D)

Structure for HMDB0035109 (Diosbulbin D)

3D Structure for HMDB0035109 (Diosbulbin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra