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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:57:31 UTC

Update Date

2022-03-07 02:55:03 UTC

HMDB ID

HMDB0036783

Secondary Accession Numbers

HMDB36783

Metabolite Identification

Common Name

Diosbulbinoside F

Description

Diosbulbinoside F belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review a small amount of articles have been published on Diosbulbinoside F.

Structure

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

  Mrv0541 05061309202D          

 38 42  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 11  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
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 19 16  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 35  4  1  0  0  0  0
 35 10  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 37 16  1  0  0  0  0
 37 25  1  0  0  0  0
 38 18  1  0  0  0  0
 38 25  1  0  0  0  0
M  END

HMDB0036783
     RDKit          3D
Diosbulbinoside F
 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.6475    3.5064   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.0621   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    3.2158    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    3.7616    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.8270    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    3.2584   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.0937   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.2331   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.7776   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    1.3173    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.4702    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.5119    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.8115    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.1513    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.5235    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.2627    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -1.1964    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.9657    1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -0.9724   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -2.3656   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.6632   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6368   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.9986   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -2.3683   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.8553    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.0997    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.4402    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5040    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.5868    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.7273    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -2.4340   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -3.7090   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -4.0015   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -2.9877   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -2.0318   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.4496    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.0833    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.1550    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    4.6235   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    3.0971   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    3.2663    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    3.4945    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.7205   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    4.3329   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    3.9623   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    3.7024   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    1.0261   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    1.9225   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0114    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -0.7949    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    0.4482    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.8501    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.5918    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.3200    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.6576   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -2.7505   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.3904   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    0.7130   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.8943   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.9561   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.6640    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5005   -4.3712    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -4.9415   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.0942   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.3394    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.6483   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    0.0681    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.6399    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -1.1188    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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 11  5  1  0
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 32 65  1  0
 33 66  1  0
 35 67  1  0
 36 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

  Mrv0541 05061309202D          

 38 42  0  0  0  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
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 24 15  1  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34  2  1  0  0  0  0
 34 23  1  0  0  0  0
 35  4  1  0  0  0  0
 35 10  1  0  0  0  0
 36 17  1  0  0  0  0
 36 24  1  0  0  0  0
 37 16  1  0  0  0  0
 37 25  1  0  0  0  0
 38 18  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036783

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3

> <INCHI_KEY>
SVXOFPLAAYAGIG-UHFFFAOYSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.541

> <EXACT_MASS>
538.205026552

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
53.02120163355952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.4780293376666669

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192449735114145

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200274889762051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7116076695147227

> <JCHEM_POLAR_SURFACE_AREA>
185.34999999999994

> <JCHEM_REFRACTIVITY>
127.18839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036783
     RDKit          3D
Diosbulbinoside F
 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.6475    3.5064   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.0621   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    3.2158    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    3.7616    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.8270    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    3.2584   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.0937   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.2331   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.7776   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    1.3173    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.4702    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.5119    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.8115    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.1513    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.5235    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.2627    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -1.1964    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.9657    1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -0.9724   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -2.3656   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.6632   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6368   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.9986   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -2.3683   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.8553    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.0997    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.4402    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5040    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.5868    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.7273    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -2.4340   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -3.7090   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -4.0015   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -2.9877   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -2.0318   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.4496    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.0833    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.1550    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    4.6235   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    3.0971   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    3.2663    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    3.4945    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.7205   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    4.3329   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    3.9623   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    3.7024   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    1.0261   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    1.9225   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0114    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -0.7949    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    0.4482    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.8501    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.5918    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.3200    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.6576   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -2.7505   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.3904   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    0.7130   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.8943   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.9561   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.6640    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.8965    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.9815   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -1.4441    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -4.3712    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -4.9415   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.0942   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.3394    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.6483   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    0.0681    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.6399    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -1.1188    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 11  5  1  0
 23 14  1  0
 37 26  1  0
 37 10  1  0
 35 31  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 36 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.494  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.420   4.844   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.724   5.875   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.738   3.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -5.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -7.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.104  -8.566   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.184  -8.566   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.724  -5.898   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.034  -1.897   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.724  -3.231   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.058   5.105   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.874  -4.565   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   34                                                            
CONECT    3    4   11                                                       
CONECT    4    3   35                                                       
CONECT    5   12   13                                                       
CONECT    6   12   14                                                       
CONECT    7   15   16                                                       
CONECT    8   17   26                                                       
CONECT    9   18   27                                                       
CONECT   10   11   35                                                       
CONECT   11    3   10   17                                                  
CONECT   12    5    6   28                                                  
CONECT   13    5   19   23                                                  
CONECT   14    6   19   26                                                  
CONECT   15    7   24   26                                                  
CONECT   16    7   19   37                                                  
CONECT   17    8   11   36                                                  
CONECT   18    9   20   38                                                  
CONECT   19   13   14   16                                                  
CONECT   20   18   21   29                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   25   31                                                  
CONECT   23   13   32   34                                                  
CONECT   24   15   33   36                                                  
CONECT   25   22   37   38                                                  
CONECT   26    1    8   14   15                                             
CONECT   27    9                                                            
CONECT   28   12                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34    2   23                                                       
CONECT   35    4   10                                                       
CONECT   36   17   24                                                       
CONECT   37   16   25                                                       
CONECT   38   18   25                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0036783
HETATM    1  C1  UNL     1      -3.648   3.506  -0.124  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.312   3.062  -0.424  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.285   3.216   0.480  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.613   3.762   1.590  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.080   2.827   0.278  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.544   3.258  -1.113  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.039   3.094  -1.235  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.357   3.233  -2.596  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.555   1.778  -0.777  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.026   1.317   0.556  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.525   1.470   0.613  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.308   0.512   0.911  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.670   0.812   0.897  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.698  -0.151   0.891  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.914   0.523   0.916  1.00  0.00           O  
HETATM   16  C11 UNL     1      -5.014  -0.263   0.686  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.288  -1.196   1.829  1.00  0.00           C  
HETATM   18  O6  UNL     1      -6.413  -1.966   1.537  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.990  -0.972  -0.630  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.093  -2.366  -0.446  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.702  -0.663  -1.340  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.610   0.637  -1.741  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.570  -0.999  -0.353  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.808  -2.368  -0.059  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.161  -0.855   1.263  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.441  -1.100   0.496  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.971  -2.440   0.673  1.00  0.00           C  
HETATM   28  O10 UNL     1       1.331  -3.504   0.450  1.00  0.00           O  
HETATM   29  O11 UNL     1       3.275  -2.587   1.120  1.00  0.00           O  
HETATM   30  C19 UNL     1       4.315  -1.727   0.687  1.00  0.00           C  
HETATM   31  C20 UNL     1       5.212  -2.434  -0.252  1.00  0.00           C  
HETATM   32  C21 UNL     1       5.687  -3.709  -0.037  1.00  0.00           C  
HETATM   33  C22 UNL     1       6.478  -4.001  -1.131  1.00  0.00           C  
HETATM   34  O12 UNL     1       6.492  -2.988  -1.959  1.00  0.00           O  
HETATM   35  C23 UNL     1       5.741  -2.032  -1.458  1.00  0.00           C  
HETATM   36  C24 UNL     1       3.745  -0.450   0.100  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.483  -0.083   0.841  1.00  0.00           C  
HETATM   38  C26 UNL     1       2.826  -0.155   2.331  1.00  0.00           C  
HETATM   39  H1  UNL     1      -3.655   4.624  -0.207  1.00  0.00           H  
HETATM   40  H2  UNL     1      -4.385   3.097  -0.811  1.00  0.00           H  
HETATM   41  H3  UNL     1      -3.827   3.266   0.928  1.00  0.00           H  
HETATM   42  H4  UNL     1       0.770   3.495   0.950  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.014   2.721  -1.917  1.00  0.00           H  
HETATM   44  H6  UNL     1       0.301   4.333  -1.210  1.00  0.00           H  
HETATM   45  H7  UNL     1       2.542   3.962  -0.724  1.00  0.00           H  
HETATM   46  H8  UNL     1       3.212   3.702  -2.742  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.434   1.026  -1.584  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.672   1.923  -0.639  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.418   2.011   1.327  1.00  0.00           H  
HETATM   50  H12 UNL     1      -2.684  -0.795   1.793  1.00  0.00           H  
HETATM   51  H13 UNL     1      -5.891   0.448   0.644  1.00  0.00           H  
HETATM   52  H14 UNL     1      -4.445  -1.850   2.086  1.00  0.00           H  
HETATM   53  H15 UNL     1      -5.529  -0.592   2.746  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.152  -1.320   1.348  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.828  -0.658  -1.318  1.00  0.00           H  
HETATM   56  H18 UNL     1      -5.709  -2.750  -1.108  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.590  -1.390  -2.178  1.00  0.00           H  
HETATM   58  H20 UNL     1      -3.817   0.713  -2.707  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.630  -0.894  -0.893  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.260  -2.956  -0.631  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.516  -1.664   1.054  1.00  0.00           H  
HETATM   62  H24 UNL     1       0.408  -0.897   2.369  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.182  -0.981  -0.593  1.00  0.00           H  
HETATM   64  H26 UNL     1       4.903  -1.444   1.577  1.00  0.00           H  
HETATM   65  H27 UNL     1       5.500  -4.371   0.801  1.00  0.00           H  
HETATM   66  H28 UNL     1       6.998  -4.941  -1.256  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.577  -1.094  -1.929  1.00  0.00           H  
HETATM   68  H30 UNL     1       4.532   0.339   0.161  1.00  0.00           H  
HETATM   69  H31 UNL     1       3.477  -0.648  -0.943  1.00  0.00           H  
HETATM   70  H32 UNL     1       3.892   0.068   2.503  1.00  0.00           H  
HETATM   71  H33 UNL     1       2.245   0.640   2.868  1.00  0.00           H  
HETATM   72  H34 UNL     1       2.493  -1.119   2.763  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   42
CONECT    6    7   43   44
CONECT    7    8    9   45
CONECT    8   46
CONECT    9   10   47   48
CONECT   10   11   37   49
CONECT   11   12   12
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   23   50
CONECT   15   16
CONECT   16   17   19   51
CONECT   17   18   52   53
CONECT   18   54
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   22   23   57
CONECT   22   58
CONECT   23   24   59
CONECT   24   60
CONECT   25   26   61   62
CONECT   26   27   37   63
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   31   36   64
CONECT   31   32   35   35
CONECT   32   33   33   65
CONECT   33   34   66
CONECT   34   35
CONECT   35   67
CONECT   36   37   68   69
CONECT   37   38
CONECT   38   70   71   72
END

HMDB0036783
     RDKit          3D
Diosbulbinoside F
 72 76  0  0  0  0  0  0  0  0999 V2000
   -3.6475    3.5064   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    3.0621   -0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848    3.2158    0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    3.7616    1.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.8270    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438    3.2584   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.0937   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    3.2331   -2.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    1.7776   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264    1.3173    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    1.4702    0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    0.5119    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.8115    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.1513    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.5235    0.9161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0140   -0.2627    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2878   -1.1964    1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4131   -1.9657    1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -0.9724   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -2.3656   -0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -0.6632   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6368   -1.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.9986   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084   -2.3683   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -0.8553    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -1.0997    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708   -2.4402    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5040    0.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -2.5868    1.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -1.7273    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -2.4340   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868   -3.7090   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -4.0015   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920   -2.9877   -1.9589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -2.0318   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.4496    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829   -0.0833    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.1550    2.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    4.6235   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852    3.0971   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269    3.2663    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698    3.4945    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    2.7205   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    4.3329   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    3.9623   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    3.7024   -2.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    1.0261   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716    1.9225   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0114    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -0.7949    1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    0.4482    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.8501    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.5918    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1519   -1.3200    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8276   -0.6576   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091   -2.7505   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898   -1.3904   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    0.7130   -2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302   -0.8943   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -2.9561   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.6640    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082   -0.8965    2.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -0.9815   -0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9028   -1.4441    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -4.3712    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -4.9415   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768   -1.0942   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    0.3394    0.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.6483   -0.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    0.0681    2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.6399    2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -1.1188    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  1  0
 37 38  1  0
 11  5  1  0
 23 14  1  0
 37 26  1  0
 37 10  1  0
 35 31  2  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 14 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 30 64  1  0
 32 65  1  0
 33 66  1  0
 35 67  1  0
 36 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4ah,5H,7H,8H,9H,10H,10ah,10BH-naphtho[2,1-c]pyran-7-carboxylic acid	HMDB

Chemical Formula

C₂₆H₃₄O₁₂

Average Molecular Weight

538.541

Monoisotopic Molecular Weight

538.205026552

IUPAC Name

methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

Traditional Name

methyl 2-(furan-3-yl)-9-hydroxy-10b-methyl-4-oxo-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,7H,8H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate

CAS Registry Number

66756-58-9

SMILES

COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3

InChI Key

SVXOFPLAAYAGIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Pyran
Oxane
Methyl ester
Cyclic alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
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: HMDB0036783)

Source

Endogenous

Endogenous (HMDB: HMDB0036783)

Plant

Plant (HMDB: HMDB0036783)

Animal

Animal (HMDB: HMDB0036783)

Exogenous

Food

Food (HMDB: HMDB0036783)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Exogenous (HMDB: HMDB0036783)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036783)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036783)

Lipid metabolism pathway (HMDB: HMDB0036783)

Cellular process

Cell signaling (HMDB: HMDB0036783)

Biochemical process

Lipid transport (HMDB: HMDB0036783)

Role

Biological role

Energy source (HMDB: HMDB0036783)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036783)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	193 - 195 °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	4.46 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-1.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.35 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	127.19 m³·mol⁻¹	ChemAxon
Polarizability	53.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.447	31661259
DarkChem	[M-H]-	210.288	31661259
DeepCCS	[M-2H]-	244.661	30932474
DeepCCS	[M+Na]+	220.038	30932474
AllCCS	[M+H]+	222.4	32859911
AllCCS	[M+H-H2O]+	220.9	32859911
AllCCS	[M+NH4]+	223.8	32859911
AllCCS	[M+Na]+	224.1	32859911
AllCCS	[M-H]-	217.4	32859911
AllCCS	[M+Na-2H]-	219.0	32859911
AllCCS	[M+HCOO]-	220.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbinoside F	COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O	3893.4	Standard polar	33892256
Diosbulbinoside F	COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O	3610.7	Standard non polar	33892256
Diosbulbinoside F	COC(=O)C1CC(O)CC2C1=C(CC1C(=O)OC(CC21C)C1=COC=C1)OC1OC(CO)C(O)C(O)C1O	4505.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Diosbulbinoside F,1TMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4205.8	Semi standard non polar	33892256
Diosbulbinoside F,1TMS,isomer #2	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4232.4	Semi standard non polar	33892256
Diosbulbinoside F,1TMS,isomer #3	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4222.8	Semi standard non polar	33892256
Diosbulbinoside F,1TMS,isomer #4	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4225.5	Semi standard non polar	33892256
Diosbulbinoside F,1TMS,isomer #5	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4231.6	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4111.1	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #10	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4176.3	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #2	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4103.1	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #3	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4098.2	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #4	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4106.1	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #5	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4164.7	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #6	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4155.6	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #7	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4177.7	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #8	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4159.0	Semi standard non polar	33892256
Diosbulbinoside F,2TMS,isomer #9	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4165.7	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4037.7	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #10	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4125.7	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #2	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4041.8	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #3	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4043.6	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #4	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4044.2	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #5	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4044.2	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #6	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4045.5	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #7	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4129.1	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #8	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4134.3	Semi standard non polar	33892256
Diosbulbinoside F,3TMS,isomer #9	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4126.7	Semi standard non polar	33892256
Diosbulbinoside F,4TMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4031.4	Semi standard non polar	33892256
Diosbulbinoside F,4TMS,isomer #2	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4039.8	Semi standard non polar	33892256
Diosbulbinoside F,4TMS,isomer #3	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4022.7	Semi standard non polar	33892256
Diosbulbinoside F,4TMS,isomer #4	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4004.1	Semi standard non polar	33892256
Diosbulbinoside F,4TMS,isomer #5	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4109.9	Semi standard non polar	33892256
Diosbulbinoside F,5TMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4005.7	Semi standard non polar	33892256
Diosbulbinoside F,1TBDMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4413.8	Semi standard non polar	33892256
Diosbulbinoside F,1TBDMS,isomer #2	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4416.1	Semi standard non polar	33892256
Diosbulbinoside F,1TBDMS,isomer #3	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4444.8	Semi standard non polar	33892256
Diosbulbinoside F,1TBDMS,isomer #4	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4444.8	Semi standard non polar	33892256
Diosbulbinoside F,1TBDMS,isomer #5	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4450.7	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4527.7	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #10	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4617.4	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #2	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4552.4	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #3	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4549.7	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #4	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4552.5	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #5	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4573.2	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #6	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4578.6	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #7	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4590.4	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #8	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4596.2	Semi standard non polar	33892256
Diosbulbinoside F,2TBDMS,isomer #9	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4604.7	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #1	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4674.6	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #10	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4759.2	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #2	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4692.6	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #3	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4689.0	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #4	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4690.1	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #5	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4690.1	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #6	COC(=O)C1CC(O[Si](C)(C)C(C)(C)C)CC2C1=C(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4702.1	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #7	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)CC1C(=O)OC(C3=COC=C3)CC12C	4765.3	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #8	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4776.4	Semi standard non polar	33892256
Diosbulbinoside F,3TBDMS,isomer #9	COC(=O)C1CC(O)CC2C1=C(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)CC1C(=O)OC(C3=COC=C3)CC12C	4771.4	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 - Diosbulbinoside F GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-6803960000-5a75b958f05f66cb5b5c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diosbulbinoside F GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-13	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 - Diosbulbinoside F 10V, Positive-QTOF	splash10-0adr-0119180000-5656ff574b3bbd524da5	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 20V, Positive-QTOF	splash10-0a6r-0109000000-42857aabef090e3824ea	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 40V, Positive-QTOF	splash10-066u-4219000000-cdb798539b06a632c39a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 10V, Negative-QTOF	splash10-000i-1206490000-7474fd8914376438032f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 20V, Negative-QTOF	splash10-056r-1109020000-2e65d9f54fe371395959	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 40V, Negative-QTOF	splash10-0037-2009000000-84d9339df3391bc05680	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 10V, Negative-QTOF	splash10-000i-0002390000-d87c855b3e5d3f9fc7e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 20V, Negative-QTOF	splash10-004r-2101940000-4c106e4ad313484dfffe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 40V, Negative-QTOF	splash10-0a70-6109330000-dbcfc17d53e7c9f74927	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 10V, Positive-QTOF	splash10-0550-0006690000-281d117b98299c33aaba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 20V, Positive-QTOF	splash10-0adr-0003950000-387c4b6d87da69083e61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diosbulbinoside F 40V, Positive-QTOF	splash10-059b-9207300000-8022b75fbf246d63239d	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015725

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78173052

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Diosbulbinoside F (HMDB0036783)

MOL for HMDB0036783 (Diosbulbinoside F)

3D MOL for HMDB0036783 (Diosbulbinoside F)

3D SDF for HMDB0036783 (Diosbulbinoside F)

3D-SDF for HMDB0036783 (Diosbulbinoside F)

PDB for HMDB0036783 (Diosbulbinoside F)

3D PDB for HMDB0036783 (Diosbulbinoside F)

SMILES for HMDB0036783 (Diosbulbinoside F)

INCHI for HMDB0036783 (Diosbulbinoside F)

Structure for HMDB0036783 (Diosbulbinoside F)

3D Structure for HMDB0036783 (Diosbulbinoside F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra