Hmdb loader

Showing metabocard for Ginsenoside F1 (HMDB0039555)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:03:10 UTC
Update Date2022-03-07 02:56:15 UTC
HMDB IDHMDB0039555
Secondary Accession Numbers
  • HMDB39555
Metabolite Identification
Common NameGinsenoside F1
DescriptionGinsenoside F1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a significant number of articles have been published on Ginsenoside F1.
Structure
Data?1563863396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039555 (Ginsenoside F1)


  Mrv0541 02241217032D          

 45 49  0  0  0  0            999 V2000
    0.6214    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2612   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2612   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9762   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 33  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039555 (Ginsenoside F1)

HMDB0039555
     RDKit          3D
Ginsenoside F1
107111  0  0  0  0  0  0  0  0999 V2000
   -5.0932    4.4637   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    3.3576   -2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    3.6244   -3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    2.1583   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    1.9324   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    1.7777    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.7776    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.2012    2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.4851    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.2399    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42102  1  0
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 45105  1  0
 45106  1  0
 45107  1  0
M  END
Download

3D SDF for HMDB0039555 (Ginsenoside F1)


  Mrv0541 02241217032D          

 45 49  0  0  0  0            999 V2000
    0.6214    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192    0.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5224   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -3.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385    3.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    3.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5482   -3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -3.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5889   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9441    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480    1.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    0.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    2.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039555

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3

> <INCHI_KEY>
XNGXWSFSJIQMNC-UHFFFAOYSA-N

> <FORMULA>
C36H62O9

> <MOLECULAR_WEIGHT>
638.8721

> <EXACT_MASS>
638.439383582

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
72.88995882153485

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.4523373623333296

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173211080810518

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207015827438074

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838907696472149

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
171.24170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039555 (Ginsenoside F1)

HMDB0039555
     RDKit          3D
Ginsenoside F1
107111  0  0  0  0  0  0  0  0999 V2000
   -5.0932    4.4637   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4555    3.3576   -2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    3.6244   -3.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061    2.1583   -1.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    1.9324   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    1.7777    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    0.7776    1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    1.2012    2.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9293   -0.4851    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.2399    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -1.4549    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277   -2.0931    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4470   -1.2796   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -2.1308   -1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2995   -3.4099   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2384   -4.4106   -0.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -3.7309    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -3.9614    1.7155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419   -2.5990    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -2.8840    1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353    0.9871    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9581   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.8405   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    1.3229   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    2.8254   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.5689    0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.8557    0.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0272   -1.6005   -0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.1576    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481    0.1101    1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -0.2103    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5917    0.6145    2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -1.6551    1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -1.8613    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775   -2.1018    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -1.9373    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -1.3021   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -0.7304   -1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -2.1721   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -0.0752    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469    0.5467   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273    1.8129   -1.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.6116   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.0617   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    2.3798    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    4.2101   -1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373    4.7080   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0926    5.4035   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0776    3.8662   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    4.5550   -3.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    1.3959   -2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    2.8651    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    1.1649   -0.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    2.7825    0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4580    0.4416    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.2317    2.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8405   -0.8303   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -2.3516    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -0.7813   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1157   -0.4840   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9684   -2.2293   -2.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -3.3953   -1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9345   -5.2985   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -4.6113   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3139   -4.0330    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305   -2.7595   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -3.7746    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046    2.1851    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.0928   -1.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    1.8605   -1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    1.5873   -2.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310   -0.1143   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4815    3.2221    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    3.1046   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    3.3597   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    1.0495    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.2743    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -2.5181   -0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579   -1.6622    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.8957    0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475    0.6224    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    1.3141    2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.0004    3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    1.1331    2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -1.7603    2.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.4181    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2347   -1.0064    2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -2.7700    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303   -3.2036    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709   -1.1329    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058    0.2314   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8270   -1.4265   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -0.6112   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9427   -2.1211   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -2.0760   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -3.2444   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8163    0.6248    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.0398   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    2.0951   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    1.4434   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.2778   -1.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    2.9145    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    2.2119    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    2.9969   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  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  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
  7 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 19 10  1  0
 26 21  1  0
 44 30  1  0
 44 24  1  0
 40 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  8 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  0
 18 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 25 76  1  0
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 25 78  1  0
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 27 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 45105  1  0
 45106  1  0
 45107  1  0
M  END
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PDB for HMDB0039555 (Ginsenoside F1)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.160   4.794   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.762   3.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.850   2.217   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.452   0.731   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.036   1.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.488  -2.751   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.975  -3.226   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.881  -1.981   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.975  -0.734   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.488  -1.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.822  -0.441   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.822   1.099   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.154  -1.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.154  -2.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.822  -3.521   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.488  -4.291   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.154  -7.371   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.822  -5.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.154  -5.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.489  -5.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.489  -3.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.489  -1.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.417   5.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.072   5.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.470   7.371   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.823  -2.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.155  -3.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.155  -5.061   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.490  -5.831   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.811  -7.009   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.823  -5.831   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.833  -7.009   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.939   0.331   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.029   1.422   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.629   2.908   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.143   3.306   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.515   1.021   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.604   2.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.092   1.712   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.490   0.226   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.294   4.686   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.206   3.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.720   3.996   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.319   5.484   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.282  -4.086   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   33                                             
CONECT    5    4                                                            
CONECT    6    7   10   15   45                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15    6   14   16   18                                             
CONECT   16   15                                                            
CONECT   17   19                                                            
CONECT   18   15   19                                                       
CONECT   19   17   18   20                                                  
CONECT   20   19   21   31                                                  
CONECT   21   14   20   22   26                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1   23   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   20   28   30   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   35   42   44                                                  
CONECT   44   43                                                            
CONECT   45    6                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END
Download

3D PDB for HMDB0039555 (Ginsenoside F1)

COMPND    HMDB0039555
HETATM    1  C1  UNL     1      -5.093   4.464  -1.377  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.455   3.358  -2.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.099   3.624  -3.569  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.206   2.158  -1.564  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.564   1.932  -0.179  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.648   1.778   0.908  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.552   0.778   1.080  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.123   1.201   2.589  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.929  -0.485   1.269  1.00  0.00           O  
HETATM   10  C9  UNL     1      -3.655  -1.240   0.428  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.966  -1.455   0.910  1.00  0.00           O  
HETATM   12  C10 UNL     1      -5.828  -2.093   0.095  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.447  -1.280  -1.023  1.00  0.00           C  
HETATM   14  O3  UNL     1      -7.298  -2.131  -1.741  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.300  -3.410  -0.410  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.238  -4.411  -0.169  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.065  -3.731   0.362  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.329  -3.961   1.716  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.042  -2.599   0.307  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.206  -2.884   1.422  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.335   0.987   0.296  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.237   0.958  -1.158  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.277   0.841  -1.493  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.894   1.323  -0.232  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.572   2.825  -0.193  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.003   0.569   0.780  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.347  -0.856   0.821  1.00  0.00           C  
HETATM   28  O7  UNL     1      -0.027  -1.601  -0.264  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.816  -1.158   1.048  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.648   0.110   1.110  1.00  0.00           C  
HETATM   31  C24 UNL     1       4.100  -0.210   1.271  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.592   0.614   2.458  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.251  -1.655   1.786  1.00  0.00           C  
HETATM   34  C27 UNL     1       5.747  -1.861   2.073  1.00  0.00           C  
HETATM   35  C28 UNL     1       6.378  -2.102   0.743  1.00  0.00           C  
HETATM   36  O8  UNL     1       7.751  -1.937   0.884  1.00  0.00           O  
HETATM   37  C29 UNL     1       5.764  -1.302  -0.338  1.00  0.00           C  
HETATM   38  C30 UNL     1       6.966  -0.730  -1.131  1.00  0.00           C  
HETATM   39  C31 UNL     1       5.042  -2.172  -1.305  1.00  0.00           C  
HETATM   40  C32 UNL     1       4.977  -0.075   0.097  1.00  0.00           C  
HETATM   41  C33 UNL     1       4.447   0.547  -1.142  1.00  0.00           C  
HETATM   42  O9  UNL     1       5.027   1.813  -1.405  1.00  0.00           O  
HETATM   43  C34 UNL     1       2.965   0.612  -1.315  1.00  0.00           C  
HETATM   44  C35 UNL     1       2.338   1.062  -0.024  1.00  0.00           C  
HETATM   45  C36 UNL     1       3.024   2.380   0.303  1.00  0.00           C  
HETATM   46  H1  UNL     1      -6.152   4.210  -1.185  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.537   4.708  -0.446  1.00  0.00           H  
HETATM   48  H3  UNL     1      -5.093   5.403  -1.972  1.00  0.00           H  
HETATM   49  H4  UNL     1      -3.620   2.743  -4.033  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.078   3.866  -4.064  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.500   4.555  -3.643  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.762   1.396  -2.222  1.00  0.00           H  
HETATM   53  H8  UNL     1      -5.220   2.865   0.086  1.00  0.00           H  
HETATM   54  H9  UNL     1      -5.402   1.165  -0.211  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.058   2.782   0.929  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.180   1.939   1.932  1.00  0.00           H  
HETATM   57  H12 UNL     1      -3.040   1.152   3.204  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.458   0.442   2.973  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.806   2.232   2.552  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.841  -0.830  -0.586  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.721  -2.352   0.750  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.704  -0.781  -1.653  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.116  -0.484  -0.623  1.00  0.00           H  
HETATM   64  H19 UNL     1      -6.968  -2.229  -2.687  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.130  -3.395  -1.511  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.934  -5.298  -0.421  1.00  0.00           H  
HETATM   67  H22 UNL     1      -3.603  -4.611  -0.079  1.00  0.00           H  
HETATM   68  H23 UNL     1      -5.314  -4.033   1.785  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.430  -2.760  -0.578  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.801  -3.775   1.199  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.205   2.185   0.542  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.705   0.093  -1.667  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.530   1.860  -1.727  1.00  0.00           H  
HETATM   74  H29 UNL     1       0.558   1.587  -2.288  1.00  0.00           H  
HETATM   75  H30 UNL     1       0.531  -0.114  -1.893  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.481   3.222   0.816  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.268   3.105  -0.882  1.00  0.00           H  
HETATM   78  H33 UNL     1       1.410   3.360  -0.735  1.00  0.00           H  
HETATM   79  H34 UNL     1       0.228   1.050   1.782  1.00  0.00           H  
HETATM   80  H35 UNL     1      -0.159  -1.274   1.730  1.00  0.00           H  
HETATM   81  H36 UNL     1       0.368  -2.518  -0.153  1.00  0.00           H  
HETATM   82  H37 UNL     1       1.958  -1.662   2.029  1.00  0.00           H  
HETATM   83  H38 UNL     1       2.207  -1.896   0.321  1.00  0.00           H  
HETATM   84  H39 UNL     1       2.247   0.622   2.012  1.00  0.00           H  
HETATM   85  H40 UNL     1       3.783   1.314   2.841  1.00  0.00           H  
HETATM   86  H41 UNL     1       4.767  -0.000   3.386  1.00  0.00           H  
HETATM   87  H42 UNL     1       5.533   1.133   2.267  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.800  -1.760   2.811  1.00  0.00           H  
HETATM   89  H44 UNL     1       3.993  -2.418   1.078  1.00  0.00           H  
HETATM   90  H45 UNL     1       6.235  -1.006   2.524  1.00  0.00           H  
HETATM   91  H46 UNL     1       5.857  -2.770   2.706  1.00  0.00           H  
HETATM   92  H47 UNL     1       6.230  -3.204   0.528  1.00  0.00           H  
HETATM   93  H48 UNL     1       7.971  -1.133   1.418  1.00  0.00           H  
HETATM   94  H49 UNL     1       7.306   0.231  -0.698  1.00  0.00           H  
HETATM   95  H50 UNL     1       7.827  -1.426  -1.069  1.00  0.00           H  
HETATM   96  H51 UNL     1       6.739  -0.611  -2.189  1.00  0.00           H  
HETATM   97  H52 UNL     1       3.943  -2.121  -1.288  1.00  0.00           H  
HETATM   98  H53 UNL     1       5.463  -2.076  -2.324  1.00  0.00           H  
HETATM   99  H54 UNL     1       5.270  -3.244  -1.026  1.00  0.00           H  
HETATM  100  H55 UNL     1       5.816   0.625   0.429  1.00  0.00           H  
HETATM  101  H56 UNL     1       4.795  -0.040  -2.057  1.00  0.00           H  
HETATM  102  H57 UNL     1       4.690   2.095  -2.305  1.00  0.00           H  
HETATM  103  H58 UNL     1       2.771   1.443  -2.056  1.00  0.00           H  
HETATM  104  H59 UNL     1       2.512  -0.278  -1.740  1.00  0.00           H  
HETATM  105  H60 UNL     1       2.462   2.915   1.088  1.00  0.00           H  
HETATM  106  H61 UNL     1       4.050   2.212   0.710  1.00  0.00           H  
HETATM  107  H62 UNL     1       3.252   2.997  -0.599  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    4    4
CONECT    3   49   50   51
CONECT    4    5   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8    9   21
CONECT    8   57   58   59
CONECT    9   10
CONECT   10   11   19   60
CONECT   11   12
CONECT   12   13   15   61
CONECT   13   14   62   63
CONECT   14   64
CONECT   15   16   17   65
CONECT   16   66
CONECT   17   18   19   67
CONECT   18   68
CONECT   19   20   69
CONECT   20   70
CONECT   21   22   26   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   26   44
CONECT   25   76   77   78
CONECT   26   27   79
CONECT   27   28   29   80
CONECT   28   81
CONECT   29   30   82   83
CONECT   30   31   44   84
CONECT   31   32   33   40
CONECT   32   85   86   87
CONECT   33   34   88   89
CONECT   34   35   90   91
CONECT   35   36   37   92
CONECT   36   93
CONECT   37   38   39   40
CONECT   38   94   95   96
CONECT   39   97   98   99
CONECT   40   41  100
CONECT   41   42   43  101
CONECT   42  102
CONECT   43   44  103  104
CONECT   44   45
CONECT   45  105  106  107
END
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SMILES for HMDB0039555 (Ginsenoside F1)

CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
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INCHI for HMDB0039555 (Ginsenoside F1)

InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC36H62O9
Average Molecular Weight638.8721
Monoisotopic Molecular Weight638.439383582
IUPAC Name2-(hydroxymethyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxane-3,4,5-triol
CAS Registry Number53963-43-2
SMILES
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C
InChI Identifier
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3
InChI KeyXNGXWSFSJIQMNC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • 6-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Alkyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Fatty acyl
  • Oxane
  • Cyclic alcohol
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Acetal
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.68ALOGPS
logP2.45ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area160.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity171.24 m³·mol⁻¹ChemAxon
Polarizability72.89 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+245.57331661259
DarkChem[M-H]-233.53831661259
DeepCCS[M-2H]-277.08930932474
DeepCCS[M+Na]+252.32730932474
AllCCS[M+H]+245.432859911
AllCCS[M+H-H2O]+244.732859911
AllCCS[M+NH4]+246.132859911
AllCCS[M+Na]+246.332859911
AllCCS[M-H]-228.732859911
AllCCS[M+Na-2H]-233.332859911
AllCCS[M+HCOO]-238.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.7.65 minutes32390414
Predicted by Siyang on May 30, 202213.8773 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.95 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid104.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3466.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid145.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid212.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid591.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid653.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)163.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1012.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid602.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1547.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid440.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate229.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA194.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ginsenoside F1CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C3139.2Standard polar33892256
Ginsenoside F1CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C4182.2Standard non polar33892256
Ginsenoside F1CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C4942.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ginsenoside F1,1TMS,isomer #1CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5013.9Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #2CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5033.2Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #3CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5027.2Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #4CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5017.3Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #5CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4984.7Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #6CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C5013.7Semi standard non polar33892256
Ginsenoside F1,1TMS,isomer #7CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4982.6Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #1CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4932.2Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #10CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4920.1Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #11CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4877.0Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #12CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4964.5Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #13CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4861.0Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #14CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4899.1Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #15CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4853.0Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #16CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4861.9Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #17CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4892.1Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #18CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4852.1Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #19CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4854.9Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #2CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4934.5Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #20CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4810.3Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #21CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4886.2Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #3CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4926.9Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #4CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4876.2Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #5CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4909.7Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #6CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4875.3Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #7CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4956.2Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #8CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4937.9Semi standard non polar33892256
Ginsenoside F1,2TMS,isomer #9CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4883.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #1CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4856.3Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #10CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4735.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #11CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4769.5Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #12CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4730.7Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #13CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4699.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #14CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4669.7Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #15CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4748.5Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #16CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4876.0Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #17CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4748.1Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #18CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4783.9Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #19CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4740.6Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #2CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4830.3Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #20CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4743.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #21CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4775.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #22CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4733.7Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #23CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4698.7Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #24CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4659.0Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #25CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4741.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #26CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4761.5Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #27CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4795.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #28CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4754.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #29CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4666.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #3CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4749.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #30CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4627.2Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #31CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4712.2Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #32CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4671.6Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #33CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4635.0Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #34CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4713.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #35CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O[Si](C)(C)C)CC12C4663.7Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #4CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4788.1Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #5CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4746.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #6CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4852.8Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #7CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C4732.4Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #8CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C)C(C)(C)C3C(O)CC12C4779.6Semi standard non polar33892256
Ginsenoside F1,3TMS,isomer #9CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C)CC12C4733.1Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #1CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5222.6Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #2CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5271.9Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #3CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5260.9Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #4CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5254.2Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #5CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5206.9Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #6CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5232.2Semi standard non polar33892256
Ginsenoside F1,1TBDMS,isomer #7CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5208.9Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #1CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5383.7Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #10CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5378.5Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #11CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5336.6Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #12CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5431.3Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #13CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5317.7Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #14CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5359.4Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #15CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5310.6Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #16CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5322.1Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #17CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5352.9Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #18CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5315.7Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #19CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5296.9Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #2CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5377.3Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #20CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5249.5Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #21CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5325.2Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #3CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5374.9Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #4CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5298.8Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #5CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C3C(O)CC12C5340.6Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #6CC(C)=CCCC(C)(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O[Si](C)(C)C(C)(C)C)CC12C5300.8Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #7CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5425.2Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #8CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5413.2Semi standard non polar33892256
Ginsenoside F1,2TBDMS,isomer #9CC(C)=CCCC(C)(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C1CCC2(C)C1C(O[Si](C)(C)C(C)(C)C)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C5343.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-3421149000-f9445dd10cfb32c9169c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ginsenoside F1 GC-MS (TMS_2_17) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-0f79-6906700000-7421cb7a66aa2665f53e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-00e9-9800000000-30b43b744a798f3dd9552021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-000i-0002009000-8c03a90156a4de9a82f22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-01p9-6900204000-dc222073cdb7b4832c3b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-0w29-0900000000-f304d612250feff0ca1e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Negative-QTOFsplash10-01p9-6900204000-ba75a78352ea81210d2a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-0pi4-0240901000-350ead32372d3d1cc4db2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-002r-0500009000-b8f624d8a3475afc7bdc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-000i-0010009000-8ddfa490af9f2c5c78c72021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-0bvi-0900500000-de50e7104bfcb588e2222021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Ginsenoside F1 6V, Positive-QTOFsplash10-0fe0-9400000000-abb8738d0de120c5c8a82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 10V, Positive-QTOFsplash10-0pi0-0000709000-e0e9c175ad97d034e3692015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 20V, Positive-QTOFsplash10-0a4i-0100901000-c742f16c873ed2207c462015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 40V, Positive-QTOFsplash10-0a4i-3110900000-59514cf3b15c229957732015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 10V, Positive-QTOFsplash10-0pi0-0000709000-e0e9c175ad97d034e3692015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 20V, Positive-QTOFsplash10-0a4i-0100901000-c742f16c873ed2207c462015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 40V, Positive-QTOFsplash10-0a4i-3110900000-59514cf3b15c229957732015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 10V, Negative-QTOFsplash10-05n0-0100619000-b54e292f8dfcb161adc12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 20V, Negative-QTOFsplash10-0a6r-1100902000-cb52f5c618e33933e3272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 40V, Negative-QTOFsplash10-0a6r-3001900000-d98d4728b3676555a9c92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 10V, Negative-QTOFsplash10-05n0-0100619000-b54e292f8dfcb161adc12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 20V, Negative-QTOFsplash10-0a6r-1100902000-cb52f5c618e33933e3272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 40V, Negative-QTOFsplash10-0a6r-3001900000-d98d4728b3676555a9c92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 10V, Negative-QTOFsplash10-000i-0000009000-950c80af55110d849ec02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ginsenoside F1 20V, Negative-QTOFsplash10-000i-2000019000-1d826426d04721b874ec2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019176
KNApSAcK IDC00030388
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12855923
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878371
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.