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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:38 UTC

Update Date

2022-03-07 02:52:25 UTC

HMDB ID

HMDB0030084

Secondary Accession Numbers

HMDB30084

Metabolite Identification

Common Name

Diosbulbinoside D

Description

Diosbulbinoside D belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Diosbulbinoside D is an extremely weak basic (essentially neutral) compound (based on its pKa). Diosbulbinoside D is found in root vegetables. Diosbulbinoside D has been isolated from Dioscorea bulbifera (air potato).

Structure

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

  Mrv1652303062020392D          

 38 43  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
    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
    0.8060   -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
   -0.7599   -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  0  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
    0.8061   -5.7510    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
    1.5207   -6.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5207   -6.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -7.4011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322   -8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -8.6378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -6.9877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9500   -6.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2322   -5.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2322   -4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -5.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636   -7.4011    0.0000 O   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
  4  7  1  0  0  0  0
  3  9  1  1  0  0  0
  1 10  1  1  0  0  0
 13 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 16 20  1  0  0  0  0
 23 16  1  0  0  0  0
  3 18  1  0  0  0  0
 18  8  1  6  0  0  0
 20 21  1  6  0  0  0
  4 25  1  6  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 38  1  6  0  0  0
 34 37  1  1  0  0  0
 35 36  1  6  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 27  7  1  0  0  0  0
 19 27  2  0  0  0  0
M  END

HMDB0030084
     RDKit          3D
Diosbulbinoside D
 66 71  0  0  0  0  0  0  0  0999 V2000
    2.7689    1.2184    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.0237   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8521   -1.1865    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.0448    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7384   -0.5669    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.2550    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1475    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628    0.0891    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.3444    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.3102    2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    0.2239    2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.8825    3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.0194    0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120    1.0660    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.7404   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.0983   -1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.8538   -0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2957    1.4172    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.9752    1.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093    1.9496    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.4933    2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.3972    1.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3004   -0.9624    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.2386    0.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3582   -1.7652    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6035   -0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7770   -0.8388   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.0891   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.3545   -1.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4108    0.1757   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1674   -3.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4839    0.5876   -4.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.2423   -3.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0499   -1.5912   -3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6566   -3.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.5133   -3.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.1601   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.1572   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.2713    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.2649   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.1288    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.0879    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -0.3211    4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    0.4587    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.4604   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.9743    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.1984    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    2.0736    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.3822   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.9463    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.1342    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    2.8961    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    1.1051    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.2481    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.9387    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.1517    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.6470    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.1350   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.0108   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -1.4736   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.2858   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.3206   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0903   -4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.4566   -5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.6219   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.0393   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 13  2  1  0
 26 17  1  0
 33 28  1  0
 29  2  1  0
 36 31  1  0
  9  5  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
  7 44  1  0
  9 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 17 49  1  6
 19 50  1  6
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  1
 23 55  1  0
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 25 57  1  0
 26 58  1  6
 27 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  1  0
 32 65  1  0
 33 66  1  1
M  END

  Mrv1652303062020392D          

 38 43  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
    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
    0.8060   -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
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    0.0853   -3.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9500   -6.1627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2322   -5.7510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2322   -4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6636   -7.4011    0.0000 O   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
  4  7  1  0  0  0  0
  3  9  1  1  0  0  0
  1 10  1  1  0  0  0
 13 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 16 20  1  0  0  0  0
 23 16  1  0  0  0  0
  3 18  1  0  0  0  0
 18  8  1  6  0  0  0
 20 21  1  6  0  0  0
  4 25  1  6  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 33 38  1  6  0  0  0
 34 37  1  1  0  0  0
 35 36  1  6  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 35 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 30  1  0  0  0  0
 30 29  1  0  0  0  0
 27  7  1  0  0  0  0
 19 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030084

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H]3C[C@@H](C(=O)O3)C1=C(C[C@]1([H])C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1

> <INCHI_KEY>
KXNADXBKEHOTDP-DRXALLTBSA-N

> <FORMULA>
C25H30O11

> <MOLECULAR_WEIGHT>
506.504

> <EXACT_MASS>
506.178811786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.631892798558944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.9594522689999998

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196305700916604

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200710336043928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715199717395925

> <JCHEM_POLAR_SURFACE_AREA>
165.12

> <JCHEM_REFRACTIVITY>
118.92709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030084
     RDKit          3D
Diosbulbinoside D
 66 71  0  0  0  0  0  0  0  0999 V2000
    2.7689    1.2184    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.0237   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8521   -1.1865    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.0448    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7384   -0.5669    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.2550    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1475    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628    0.0891    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.3444    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.3102    2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    0.2239    2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.8825    3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.0194    0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120    1.0660    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.7404   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.0983   -1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.8538   -0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2957    1.4172    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.9752    1.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093    1.9496    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.4933    2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.3972    1.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3004   -0.9624    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.2386    0.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3582   -1.7652    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6035   -0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7770   -0.8388   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.0891   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.3545   -1.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4108    0.1757   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1674   -3.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4839    0.5876   -4.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.2423   -3.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0499   -1.5912   -3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6566   -3.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.5133   -3.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.1601   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.1572   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.2713    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.2649   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.1288    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.0879    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -0.3211    4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    0.4587    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.4604   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.9743    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.1984    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    2.0736    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.3822   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.9463    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.1342    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    2.8961    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    1.1051    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.2481    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.9387    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.1517    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.6470    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.1350   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.0108   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -1.4736   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.2858   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.3206   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0903   -4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.4566   -5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.6219   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.0393   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 13  2  1  0
 26 17  1  0
 33 28  1  0
 29  2  1  0
 36 31  1  0
  9  5  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
  7 44  1  0
  9 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 17 49  1  6
 19 50  1  6
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  1
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  6
 27 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  1  0
 32 65  1  0
 33 66  1  1
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       2.838  -8.425   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.170  -5.345   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.505  -7.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.838  -2.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.084  -1.360   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.608   0.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.068   0.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.592  -1.360   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.505  -6.885   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.418  -7.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.059  -5.943   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.159  -6.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.182  -8.426   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.007  -9.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.514  -9.083   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.203  -7.706   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.555  -6.308   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.456 -10.302   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0       2.838  -5.345   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       1.505 -10.735   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.505  -9.195   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.839 -11.504   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.839 -13.044   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.167 -13.815   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.167 -15.355   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.503 -16.124   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.507 -13.044   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.507 -11.504   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.167 -10.735   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.167  -9.195   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.839 -10.735   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.839 -13.815   0.000  0.00  0.00           O+0
CONECT    1    2   10    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    9   18                                             
CONECT    4    3    5    7   25                                             
CONECT    5    4    6   15                                                  
CONECT    6    1    5                                                       
CONECT    7    4   27                                                       
CONECT    8   18                                                            
CONECT    9    3                                                            
CONECT   10    1   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   14   12                                                       
CONECT   14   13   10                                                       
CONECT   15    5                                                            
CONECT   16   20   23                                                       
CONECT   17   18   23                                                       
CONECT   18   17   19    3    8                                             
CONECT   19   18   20   27                                                  
CONECT   20   19   16   21                                                  
CONECT   21   24   22   20                                                  
CONECT   22   21   23                                                       
CONECT   23   17   22   16                                                  
CONECT   24   21                                                            
CONECT   25    4                                                            
CONECT   26   27   28                                                       
CONECT   27   26    7   19                                                  
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   31   33   29                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   38   34   30                                                  
CONECT   34   37   35   33                                                  
CONECT   35   36   28   34                                                  
CONECT   36   35                                                            
CONECT   37   34                                                            
CONECT   38   33                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0030084
HETATM    1  C1  UNL     1       2.769   1.218   0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.942  -0.024  -0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.852  -1.187   0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.359  -1.045   1.798  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.738  -0.567   1.846  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.411  -0.255   3.008  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.669   0.147   2.594  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.763   0.089   1.298  1.00  0.00           O  
HETATM    9  C8  UNL     1       5.597  -0.344   0.817  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.493  -0.310   2.642  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.280   0.224   2.267  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.647   0.883   3.131  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.759   0.019   0.898  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.212   1.066   0.466  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.715   0.740  -0.893  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.987   1.098  -1.315  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.191   0.854  -0.671  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.296   1.417   0.600  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.474   0.975   1.198  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.909   1.950   2.280  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.079   1.493   2.861  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.187  -0.397   1.757  1.00  0.00           C  
HETATM   23  O7  UNL     1      -5.300  -0.962   2.370  1.00  0.00           O  
HETATM   24  C17 UNL     1      -3.614  -1.239   0.664  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.358  -1.765   1.038  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.586  -0.604  -0.680  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.777  -0.839  -1.366  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.093   0.089  -1.708  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.470  -0.354  -1.395  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.411   0.176  -2.477  1.00  0.00           C  
HETATM   31  C22 UNL     1       1.807  -0.167  -3.823  1.00  0.00           C  
HETATM   32  C23 UNL     1       0.484   0.588  -4.018  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.403  -0.242  -3.074  1.00  0.00           C  
HETATM   34  C25 UNL     1       0.050  -1.591  -3.408  1.00  0.00           C  
HETATM   35  O10 UNL     1      -0.594  -2.657  -3.299  1.00  0.00           O  
HETATM   36  O11 UNL     1       1.349  -1.513  -3.880  1.00  0.00           O  
HETATM   37  H1  UNL     1       2.224   2.160  -0.091  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.614   1.157  -0.657  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.208   1.271   1.078  1.00  0.00           H  
HETATM   40  H4  UNL     1       3.653  -1.265  -0.337  1.00  0.00           H  
HETATM   41  H5  UNL     1       2.242  -2.129   0.307  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.373  -2.088   2.242  1.00  0.00           H  
HETATM   43  H7  UNL     1       5.013  -0.321   4.014  1.00  0.00           H  
HETATM   44  H8  UNL     1       7.429   0.459   3.315  1.00  0.00           H  
HETATM   45  H9  UNL     1       5.475  -0.460  -0.248  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.267  -0.974   0.848  1.00  0.00           H  
HETATM   47  H11 UNL     1      -1.055   1.198   1.180  1.00  0.00           H  
HETATM   48  H12 UNL     1       0.266   2.074   0.418  1.00  0.00           H  
HETATM   49  H13 UNL     1      -3.984   1.382  -1.283  1.00  0.00           H  
HETATM   50  H14 UNL     1      -5.312   0.946   0.463  1.00  0.00           H  
HETATM   51  H15 UNL     1      -4.102   2.134   2.989  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.176   2.896   1.736  1.00  0.00           H  
HETATM   53  H17 UNL     1      -6.662   1.105   2.184  1.00  0.00           H  
HETATM   54  H18 UNL     1      -3.385  -0.248   2.533  1.00  0.00           H  
HETATM   55  H19 UNL     1      -5.192  -1.939   2.325  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.276  -2.152   0.582  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.194  -2.647   0.603  1.00  0.00           H  
HETATM   58  H22 UNL     1      -2.792  -1.135  -1.282  1.00  0.00           H  
HETATM   59  H23 UNL     1      -4.957  -0.011  -1.899  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.468  -1.474  -1.556  1.00  0.00           H  
HETATM   61  H25 UNL     1       2.474   1.286  -2.438  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.379  -0.321  -2.397  1.00  0.00           H  
HETATM   63  H27 UNL     1       2.460   0.090  -4.660  1.00  0.00           H  
HETATM   64  H28 UNL     1       0.164   0.457  -5.050  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.572   1.622  -3.676  1.00  0.00           H  
HETATM   66  H30 UNL     1      -1.456  -0.039  -3.214  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   13   29
CONECT    3    4   40   41
CONECT    4    5   10   42
CONECT    5    6    9    9
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9
CONECT    9   45
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   46
CONECT   14   15   47   48
CONECT   15   16   28   28
CONECT   16   17
CONECT   17   18   26   49
CONECT   18   19
CONECT   19   20   22   50
CONECT   20   21   51   52
CONECT   21   53
CONECT   22   23   24   54
CONECT   23   55
CONECT   24   25   26   56
CONECT   25   57
CONECT   26   27   58
CONECT   27   59
CONECT   28   29   33
CONECT   29   30   60
CONECT   30   31   61   62
CONECT   31   32   36   63
CONECT   32   33   64   65
CONECT   33   34   66
CONECT   34   35   35   36
END

HMDB0030084
     RDKit          3D
Diosbulbinoside D
 66 71  0  0  0  0  0  0  0  0999 V2000
    2.7689    1.2184    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.0237   -0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8521   -1.1865    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591   -1.0448    1.7976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7384   -0.5669    1.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4109   -0.2550    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    0.1475    2.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7628    0.0891    1.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.3444    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928   -0.3102    2.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    0.2239    2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473    0.8825    3.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.0194    0.8982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2120    1.0660    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.7404   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.0983   -1.3152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913    0.8538   -0.6709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2957    1.4172    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744    0.9752    1.1983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093    1.9496    2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0786    1.4933    2.8609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1865   -0.3972    1.7573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3004   -0.9624    2.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144   -1.2386    0.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3582   -1.7652    1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863   -0.6035   -0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7770   -0.8388   -1.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0932    0.0891   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -0.3545   -1.3954 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4108    0.1757   -2.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.1674   -3.8227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4839    0.5876   -4.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.2423   -3.0742 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0499   -1.5912   -3.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -2.6566   -3.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.5133   -3.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    2.1601   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    1.1572   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    1.2713    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.2649   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.1288    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -2.0879    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -0.3211    4.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    0.4587    3.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.4604   -0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671   -0.9743    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.1984    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    2.0736    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9838    1.3822   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.9463    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1017    2.1342    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760    2.8961    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6615    1.1051    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.2481    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -1.9387    2.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2759   -2.1517    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940   -2.6470    0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -1.1350   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.0108   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   -1.4736   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    1.2858   -2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -0.3206   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.0903   -4.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640    0.4566   -5.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    1.6219   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -0.0393   -3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 13  2  1  0
 26 17  1  0
 33 28  1  0
 29  2  1  0
 36 31  1  0
  9  5  2  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  1
  6 43  1  0
  7 44  1  0
  9 45  1  0
 13 46  1  1
 14 47  1  0
 14 48  1  0
 17 49  1  6
 19 50  1  6
 20 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  1
 23 55  1  0
 24 56  1  6
 25 57  1  0
 26 58  1  6
 27 59  1  0
 29 60  1  1
 30 61  1  0
 30 62  1  0
 31 63  1  6
 32 64  1  0
 32 65  1  0
 33 66  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Diosbulbinoside D	HMDB

Chemical Formula

C₂₅H₃₀O₁₁

Average Molecular Weight

506.504

Monoisotopic Molecular Weight

506.178811786

IUPAC Name

(1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione

Traditional Name

(1R,5S,8S,10S,11S,13R)-8-(furan-3-yl)-10-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadec-2-ene-6,15-dione

CAS Registry Number

66756-59-0

SMILES

[H][C@@]12C[C@@H]3C[C@@H](C(=O)O3)C1=C(C[C@]1([H])C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H30O11/c1-25-7-16(10-2-3-32-9-10)34-23(31)14(25)6-15(18-12-4-11(5-13(18)25)33-22(12)30)35-24-21(29)20(28)19(27)17(8-26)36-24/h2-3,9,11-14,16-17,19-21,24,26-29H,4-8H2,1H3/t11-,12+,13+,14+,16-,17+,19+,20-,21+,24+,25-/m0/s1

InChI Key

KXNADXBKEHOTDP-DRXALLTBSA-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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Caprolactone
Delta valerolactone
Delta_valerolactone
Oxepane
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Pyran
Oxane
Tetrahydrofuran
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxide
Primary alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 - 173 °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	5.69 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.96	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.93 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.352	30932474
DeepCCS	[M+Na]+	211.286	30932474
AllCCS	[M+H]+	214.9	32859911
AllCCS	[M+H-H2O]+	213.3	32859911
AllCCS	[M+NH4]+	216.3	32859911
AllCCS	[M+Na]+	216.7	32859911
AllCCS	[M-H]-	205.4	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	207.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbinoside D	[H][C@@]12C[C@@H]3C[C@@H](C(=O)O3)C1=C(C[C@]1([H])C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4672.0	Standard polar	33892256
Diosbulbinoside D	[H][C@@]12C[C@@H]3C[C@@H](C(=O)O3)C1=C(C[C@]1([H])C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3720.2	Standard non polar	33892256
Diosbulbinoside D	[H][C@@]12C[C@@H]3C[C@@H](C(=O)O3)C1=C(C[C@]1([H])C(=O)O[C@@H](C[C@@]21C)C1=COC=C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4539.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbinoside D,1TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3954.8	Semi standard non polar	33892256
Diosbulbinoside D,1TMS,isomer #2	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3976.1	Semi standard non polar	33892256
Diosbulbinoside D,1TMS,isomer #3	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	4000.2	Semi standard non polar	33892256
Diosbulbinoside D,1TMS,isomer #4	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3980.5	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3937.3	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #2	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3962.9	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #3	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3947.1	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #4	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3966.9	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #5	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3969.5	Semi standard non polar	33892256
Diosbulbinoside D,2TMS,isomer #6	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3985.4	Semi standard non polar	33892256
Diosbulbinoside D,3TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3949.5	Semi standard non polar	33892256
Diosbulbinoside D,3TMS,isomer #2	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3960.3	Semi standard non polar	33892256
Diosbulbinoside D,3TMS,isomer #3	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3956.3	Semi standard non polar	33892256
Diosbulbinoside D,3TMS,isomer #4	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3967.7	Semi standard non polar	33892256
Diosbulbinoside D,4TMS,isomer #1	C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@H]1CC(O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C1[C@H]2C[C@@H]2C[C@H]1C(=O)O2	3947.9	Semi standard non polar	33892256
Diosbulbinoside D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O	4165.9	Semi standard non polar	33892256
Diosbulbinoside D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@H]1O	4189.2	Semi standard non polar	33892256
Diosbulbinoside D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)O[C@H](CO)[C@H]1O	4207.5	Semi standard non polar	33892256
Diosbulbinoside D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4186.6	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4363.1	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4369.6	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4350.0	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)O[C@@H]1CO	4376.5	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4361.9	Semi standard non polar	33892256
Diosbulbinoside D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)O[C@H](CO)[C@H]1O	4382.0	Semi standard non polar	33892256
Diosbulbinoside D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4550.1	Semi standard non polar	33892256
Diosbulbinoside D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4553.1	Semi standard non polar	33892256
Diosbulbinoside D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4536.8	Semi standard non polar	33892256
Diosbulbinoside D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C3[C@@H](C[C@@H]4C[C@H]3C(=O)O4)[C@]3(C)C[C@@H](C4=COC=C4)OC(=O)[C@H]3C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4538.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 10V, Negative-QTOF	splash10-052f-0019360000-d28ebc1720acc39f2b92	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 20V, Negative-QTOF	splash10-0a4i-5004950000-3f6f8fe36b65f986bcb3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 40V, Negative-QTOF	splash10-0006-7119500000-526af1e04f6b75ecfde4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 10V, Positive-QTOF	splash10-0a4j-0008390000-1da02b72c4b7f536aac6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 20V, Positive-QTOF	splash10-0bta-0002920000-3bab7e801cee402bc278	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside D 40V, Positive-QTOF	splash10-052s-7309300000-73d8f066c277a46fd39f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB001395

KNApSAcK ID

Not Available

Chemspider ID

158164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181843

PDB ID

Not Available

ChEBI ID

178149

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 Diosbulbinoside D (HMDB0030084)

MOL for HMDB0030084 (Diosbulbinoside D)

3D MOL for HMDB0030084 (Diosbulbinoside D)

3D SDF for HMDB0030084 (Diosbulbinoside D)

3D-SDF for HMDB0030084 (Diosbulbinoside D)

PDB for HMDB0030084 (Diosbulbinoside D)

3D PDB for HMDB0030084 (Diosbulbinoside D)

SMILES for HMDB0030084 (Diosbulbinoside D)

INCHI for HMDB0030084 (Diosbulbinoside D)

Structure for HMDB0030084 (Diosbulbinoside D)

3D Structure for HMDB0030084 (Diosbulbinoside D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

NMR Spectra