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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:51:47 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038540

Secondary Accession Numbers

HMDB38540

Metabolite Identification

Common Name

Goshonoside F2

Description

Goshonoside F2 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 Goshonoside F2.

Structure

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


  Mrv0541 05061310312D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3168   -4.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -5.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -4.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.8197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 16  2  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 12  1  0  0  0  0
 28 13  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  1  0  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END

HMDB0038540
     RDKit          3D
Goshonoside F2
 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.1130    3.4325   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    2.4704   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6067   -0.8380    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.7157    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.3139   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.5706   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.1920   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.8249   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.9287   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8900   -1.9569    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.4680    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9623    1.2786   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    2.0075    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.0217    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.7314    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -2.2857   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -1.1377   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0043    0.9219   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4274   -1.3703    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.8436   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8718    0.5487   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1381   -2.9054    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.1820   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
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  6 21  1  0
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 31 72  1  0
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 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
M  END


  Mrv0541 05061310312D          

 34 36  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0686   -3.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 14  1  0  0  0  0
 33 24  1  0  0  0  0
 34 18  1  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038540

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

> <INCHI_KEY>
CWDBCXIAEGDANA-XNTDXEJSSA-N

> <FORMULA>
C26H44O8

> <MOLECULAR_WEIGHT>
484.6228

> <EXACT_MASS>
484.303618384

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.011030764384635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.8768925769999991

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185804902413302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209278191546465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217044720353715

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
127.75729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038540
     RDKit          3D
Goshonoside F2
 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.1130    3.4325   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    2.4704   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.5764    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    1.3204    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.4072    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.8380    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.7157    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.3139   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.5706   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.1920   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.8249   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.9287   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -1.8239   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -1.9569    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.4680    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.8384   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.4585    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    2.7541    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    1.2786   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    2.0075    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.0217    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.7314    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -2.2857   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -1.1377   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.2312   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.9219   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    1.0989   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.8123    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -0.4157    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -0.6425    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.9564    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    0.2089   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -0.1667   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.7734   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    4.3810   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.3555   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.7939    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    3.4646    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.8189    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6878    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.9789   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -1.6136    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.1724    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.8987    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.3782   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5619   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.5015    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -1.3703    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.8436   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -1.5093   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946   -2.8821    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.4013    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718    0.5487   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.3042    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    2.8097   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.6215   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    2.5350   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.8819    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -2.4637    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -3.0139   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -2.9054    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.1820   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.3245   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.8313   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.1971   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.0871   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    1.1885   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    1.6689    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.9641    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -0.3782    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -1.2987    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -1.8037    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -2.5314    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -2.5665   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.1891   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -1.2031   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5173   -0.0016   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7118    0.5781   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 27  2  1  0
 25  5  1  0
 19 10  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.058  -8.651   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.585  -7.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.101  -6.936   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.628  -5.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.638  -4.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.121  -4.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.048  -9.830   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      11.091  -8.116   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.145  -5.221   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.165  -2.862   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.132  -3.397   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.595  -6.024   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   19                                                       
CONECT    9   11   20                                                       
CONECT   10   12   15                                                       
CONECT   11    9   25                                                       
CONECT   12   10   27                                                       
CONECT   13   18   28                                                       
CONECT   14   26   33                                                       
CONECT   15    1    5   10                                                  
CONECT   16    2    6   17                                                  
CONECT   17    7   16   25                                                  
CONECT   18   13   21   34                                                  
CONECT   19    8   25   26                                                  
CONECT   20    9   26   29                                                  
CONECT   21   18   22   30                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   33   34                                                  
CONECT   25    3   11   17   19                                             
CONECT   26    4   14   19   20                                             
CONECT   27   12                                                            
CONECT   28   13                                                            
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   14   24                                                       
CONECT   34   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0038540
HETATM    1  C1  UNL     1      -2.113   3.432  -0.908  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.907   2.470  -0.062  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.057   2.576   1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.307   1.320   1.437  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.165   0.407   0.241  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.607  -0.838   0.593  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.368  -0.716   1.877  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.514  -1.314  -0.502  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.496  -0.571  -0.986  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.605  -0.192  -0.330  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.699  -0.825  -1.050  1.00  0.00           O  
HETATM   12  C10 UNL     1       5.758  -0.929  -0.175  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.807  -1.824  -0.762  1.00  0.00           C  
HETATM   14  O3  UNL     1       7.890  -1.957   0.083  1.00  0.00           O  
HETATM   15  C12 UNL     1       6.322   0.468   0.000  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.923   0.838  -1.186  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.269   1.458   0.364  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.736   2.754   0.135  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.962   1.279  -0.398  1.00  0.00           C  
HETATM   20  O6  UNL     1       3.016   2.007   0.304  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.323  -2.022   0.858  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.014  -1.731   2.025  1.00  0.00           O  
HETATM   23  C16 UNL     1      -1.262  -2.286  -0.244  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.720  -1.138  -1.047  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.379   0.231  -0.593  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.004   0.922  -1.975  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.572   1.099  -0.244  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.402   0.812   0.911  1.00  0.00           C  
HETATM   29  C22 UNL     1      -4.213  -0.416   1.028  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.325  -0.642   0.117  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.067  -1.956   0.222  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.726   0.209  -0.782  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.896  -0.167  -1.662  1.00  0.00           C  
HETATM   34  O8  UNL     1      -7.882   0.773  -1.450  1.00  0.00           O  
HETATM   35  H1  UNL     1      -1.615   4.381  -0.723  1.00  0.00           H  
HETATM   36  H2  UNL     1      -2.751   3.356  -1.794  1.00  0.00           H  
HETATM   37  H3  UNL     1      -1.698   2.794   2.022  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.404   3.465   1.025  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.659   0.819   2.353  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.730   1.688   1.734  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.618   0.979  -0.370  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.050  -1.614   1.948  1.00  0.00           H  
HETATM   43  H9  UNL     1       1.961   0.172   2.025  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.659  -0.899   2.743  1.00  0.00           H  
HETATM   45  H11 UNL     1       1.848  -2.378  -0.235  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.812  -1.562  -1.383  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.718  -0.502   0.729  1.00  0.00           H  
HETATM   48  H14 UNL     1       5.427  -1.370   0.778  1.00  0.00           H  
HETATM   49  H15 UNL     1       6.344  -2.844  -0.901  1.00  0.00           H  
HETATM   50  H16 UNL     1       7.109  -1.509  -1.790  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.995  -2.882   0.395  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.044   0.401   0.853  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.872   0.549  -1.144  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.012   1.304   1.442  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.921   2.810  -0.836  1.00  0.00           H  
HETATM   56  H22 UNL     1       4.061   1.622  -1.449  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.498   2.535  -0.378  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.346  -2.882   1.076  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.651  -2.464   2.196  1.00  0.00           H  
HETATM   60  H26 UNL     1      -0.740  -3.014  -0.943  1.00  0.00           H  
HETATM   61  H27 UNL     1      -2.138  -2.905   0.109  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.850  -1.182  -1.124  1.00  0.00           H  
HETATM   63  H29 UNL     1      -1.434  -1.325  -2.141  1.00  0.00           H  
HETATM   64  H30 UNL     1      -0.449   1.831  -1.737  1.00  0.00           H  
HETATM   65  H31 UNL     1      -0.350   0.197  -2.493  1.00  0.00           H  
HETATM   66  H32 UNL     1      -1.908   1.087  -2.557  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.156   1.188  -1.166  1.00  0.00           H  
HETATM   68  H34 UNL     1      -4.186   1.669   0.931  1.00  0.00           H  
HETATM   69  H35 UNL     1      -2.923   0.964   1.910  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.665  -0.378   2.106  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.538  -1.299   1.132  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.145  -1.804   0.403  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.695  -2.531   1.104  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.948  -2.566  -0.691  1.00  0.00           H  
HETATM   75  H41 UNL     1      -5.337   1.189  -0.971  1.00  0.00           H  
HETATM   76  H42 UNL     1      -7.194  -1.203  -1.533  1.00  0.00           H  
HETATM   77  H43 UNL     1      -6.517  -0.002  -2.704  1.00  0.00           H  
HETATM   78  H44 UNL     1      -8.712   0.578  -1.941  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   27
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   25   41
CONECT    6    7    8   21
CONECT    7   42   43   44
CONECT    8    9   45   46
CONECT    9   10
CONECT   10   11   19   47
CONECT   11   12
CONECT   12   13   15   48
CONECT   13   14   49   50
CONECT   14   51
CONECT   15   16   17   52
CONECT   16   53
CONECT   17   18   19   54
CONECT   18   55
CONECT   19   20   56
CONECT   20   57
CONECT   21   22   23   58
CONECT   22   59
CONECT   23   24   60   61
CONECT   24   25   62   63
CONECT   25   26   27
CONECT   26   64   65   66
CONECT   27   28   67
CONECT   28   29   68   69
CONECT   29   30   70   71
CONECT   30   31   32   32
CONECT   31   72   73   74
CONECT   32   33   75
CONECT   33   34   76   77
CONECT   34   78
END

HMDB0038540
     RDKit          3D
Goshonoside F2
 78 80  0  0  0  0  0  0  0  0999 V2000
   -2.1130    3.4325   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074    2.4704   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.5764    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070    1.3204    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.4072    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067   -0.8380    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3681   -0.7157    1.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.3139   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -0.5706   -0.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -0.1920   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.8249   -1.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -0.9287   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -1.8239   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -1.9569    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    0.4680    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9226    0.8384   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    1.4585    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    2.7541    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    1.2786   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    2.0075    0.3038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3228   -2.0217    0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138   -1.7314    2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -2.2857   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -1.1377   -1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    0.2312   -0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.9219   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    1.0989   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4025    0.8123    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2129   -0.4157    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3251   -0.6425    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0670   -1.9564    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    0.2089   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8956   -0.1667   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8815    0.7734   -1.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    4.3810   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.3555   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978    2.7939    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044    3.4646    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588    0.8189    2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7299    1.6878    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.9789   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -1.6136    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.1724    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.8987    2.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.3782   -0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8122   -1.5619   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7182   -0.5015    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -1.3703    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -2.8436   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090   -1.5093   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946   -2.8821    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0444    0.4013    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718    0.5487   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    1.3042    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215    2.8097   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610    1.6215   -1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    2.5350   -0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -2.8819    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -2.4637    2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -3.0139   -0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -2.9054    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -1.1820   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.3245   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487    1.8313   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3499    0.1971   -2.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    1.0871   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    1.1885   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    1.6689    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.9641    1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6647   -0.3782    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -1.2987    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1451   -1.8037    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6946   -2.5314    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -2.5665   -0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375    1.1891   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939   -1.2031   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5173   -0.0016   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7118    0.5781   -1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 27  2  1  0
 25  5  1  0
 19 10  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 24 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 29 70  1  0
 29 71  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₄O₈

Average Molecular Weight

484.6228

Monoisotopic Molecular Weight

484.303618384

IUPAC Name

2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({2-hydroxy-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalen-1-yl}methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

90851-25-5

SMILES

C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO

InChI Identifier

InChI=1S/C26H44O8/c1-15(10-12-27)5-7-17-16(2)6-8-19-25(17,3)11-9-20(29)26(19,4)14-33-24-23(32)22(31)21(30)18(13-28)34-24/h10,17-24,27-32H,2,5-9,11-14H2,1,3-4H3/b15-10+

InChI Key

CWDBCXIAEGDANA-XNTDXEJSSA-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
Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038540)

Source

Endogenous

Endogenous (HMDB: HMDB0038540)

Plant

Plant (HMDB: HMDB0038540)

Animal

Animal (HMDB: HMDB0038540)

Exogenous

Food

Food (HMDB: HMDB0038540)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0038540)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038540)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038540)

Lipid metabolism pathway (HMDB: HMDB0038540)

Cellular process

Cell signaling (HMDB: HMDB0038540)

Biochemical process

Lipid transport (HMDB: HMDB0038540)

Role

Biological role

Energy source (HMDB: HMDB0038540)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038540)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.62 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	0.74	ALOGPS
logP	0.88	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	127.76 m³·mol⁻¹	ChemAxon
Polarizability	54.01 Å³	ChemAxon
Number of Rings	3	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]+	210.985	31661259
DarkChem	[M-H]-	203.787	31661259
DeepCCS	[M-2H]-	249.593	30932474
DeepCCS	[M+Na]+	225.041	30932474
AllCCS	[M+H]+	219.0	32859911
AllCCS	[M+H-H2O]+	217.4	32859911
AllCCS	[M+NH4]+	220.5	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	211.0	32859911
AllCCS	[M+HCOO]-	213.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.93 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7554 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	111.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2340.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	155.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	131.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	361.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	483.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	168.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	835.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1152.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	345.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	228.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	49.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Goshonoside F2	C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO	2693.5	Standard polar	33892256
Goshonoside F2	C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO	3613.1	Standard non polar	33892256
Goshonoside F2	C\C(CCC1C(=C)CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC12C)=C/CO	4023.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Goshonoside F2,1TMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3880.4	Semi standard non polar	33892256
Goshonoside F2,1TMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3886.4	Semi standard non polar	33892256
Goshonoside F2,1TMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3864.4	Semi standard non polar	33892256
Goshonoside F2,1TMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3871.4	Semi standard non polar	33892256
Goshonoside F2,1TMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3883.0	Semi standard non polar	33892256
Goshonoside F2,1TMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3925.7	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3840.1	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #10	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3835.6	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #11	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3790.2	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #12	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3835.2	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #13	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3797.3	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #14	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3831.7	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #15	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3869.2	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3817.6	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3823.3	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3828.0	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3859.8	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3822.0	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #7	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3812.0	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #8	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3826.2	Semi standard non polar	33892256
Goshonoside F2,2TMS,isomer #9	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3864.9	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	3790.0	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #10	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3784.8	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #11	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3798.9	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #12	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3755.9	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #13	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3780.2	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #14	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3749.2	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #15	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3773.6	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #16	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3788.7	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #17	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3768.7	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #18	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3791.3	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #19	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3758.0	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3794.8	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #20	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3758.8	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3780.3	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3802.9	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3793.5	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3746.3	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #7	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3766.3	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #8	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3759.3	Semi standard non polar	33892256
Goshonoside F2,3TMS,isomer #9	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3781.7	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	3820.2	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #10	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3737.0	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #11	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3741.5	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #12	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3764.3	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #13	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3723.6	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #14	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3718.4	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #15	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3734.5	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3755.0	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3765.6	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3759.5	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3771.0	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3760.7	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #7	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3757.6	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #8	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3767.0	Semi standard non polar	33892256
Goshonoside F2,4TMS,isomer #9	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3712.8	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO	3799.0	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3799.2	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3732.6	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3744.2	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3731.5	Semi standard non polar	33892256
Goshonoside F2,5TMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C	3703.8	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4097.0	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4110.3	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4085.9	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4095.9	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4093.6	Semi standard non polar	33892256
Goshonoside F2,1TBDMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4135.8	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #1	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4289.9	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #10	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4285.4	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #11	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4247.4	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #12	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4281.1	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #13	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4262.0	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #14	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4285.0	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #15	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4303.2	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4257.5	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4273.8	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4264.9	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4296.0	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4276.2	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #7	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4278.2	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #8	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4282.7	Semi standard non polar	33892256
Goshonoside F2,2TBDMS,isomer #9	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4310.6	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #1	C=C1CCC2C(C)(COC3OC(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)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO	4453.8	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #10	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4430.3	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #11	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4455.9	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #12	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4431.4	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #13	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4452.7	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #14	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4431.0	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #15	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4450.2	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #16	C=C1CCC2C(C)(COC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4452.8	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #17	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4438.1	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #18	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4460.4	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #19	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4422.4	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #2	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4460.8	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #20	C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4428.9	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #3	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4446.1	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #4	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4465.3	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #5	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO	4457.1	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #6	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4412.2	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #7	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4435.5	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #8	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CCC2(C)C1CC/C(C)=C/CO	4426.4	Semi standard non polar	33892256
Goshonoside F2,3TBDMS,isomer #9	C=C1CCC2C(C)(COC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)CCC2(C)C1CC/C(C)=C/CO[Si](C)(C)C(C)(C)C	4444.5	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 - Goshonoside F2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-5412900000-c9b60703de57718d2c9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goshonoside F2 GC-MS (2 TMS) - 70eV, Positive	splash10-03di-4252139000-c7962f385d9f5be34c1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Goshonoside F2 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 10V, Positive-QTOF	splash10-0671-0022900000-4c7ee2b61f423ec50fa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 20V, Positive-QTOF	splash10-0a4r-2249400000-a8d0b6313d442588ac1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 40V, Positive-QTOF	splash10-0cdr-7293300000-4f57d0774538dd00d36d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 10V, Negative-QTOF	splash10-0f89-1203900000-849383137ea928a55915	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 20V, Negative-QTOF	splash10-0ht9-4944800000-0f584d2bd5e532649945	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 40V, Negative-QTOF	splash10-0596-9142000000-bc65703ce455327194b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 10V, Positive-QTOF	splash10-00kv-1013900000-92249c80a6e4ed320c08	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 20V, Positive-QTOF	splash10-052r-1094200000-2170806ba4fbb0db99a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 40V, Positive-QTOF	splash10-0a5c-9021000000-0c751f2d362a3bc30b2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 10V, Negative-QTOF	splash10-001i-0000900000-52941ec843c47546e1fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 20V, Negative-QTOF	splash10-0ff3-3014900000-f244dbddb92268bc9545	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Goshonoside F2 40V, Negative-QTOF	splash10-052f-9111400000-ff0621920291528b4ee6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017926

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

13855763

PDB ID

Not Available

ChEBI ID

169785

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869241

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 Goshonoside F2 (HMDB0038540)

MOL for HMDB0038540 (Goshonoside F2)

3D MOL for HMDB0038540 (Goshonoside F2)

3D SDF for HMDB0038540 (Goshonoside F2)

3D-SDF for HMDB0038540 (Goshonoside F2)

PDB for HMDB0038540 (Goshonoside F2)

3D PDB for HMDB0038540 (Goshonoside F2)

SMILES for HMDB0038540 (Goshonoside F2)

INCHI for HMDB0038540 (Goshonoside F2)

Structure for HMDB0038540 (Goshonoside F2)

3D Structure for HMDB0038540 (Goshonoside F2)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra