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Showing metabocard for Vinaginsenoside R14 (HMDB0040779)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:21:45 UTC
Update Date2022-03-07 02:56:44 UTC
HMDB IDHMDB0040779
Secondary Accession Numbers
  • HMDB40779
Metabolite Identification
Common NameVinaginsenoside R14
DescriptionVinaginsenoside R14 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Vinaginsenoside R14 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563863587
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040779 (Vinaginsenoside R14)


  Mrv0541 05061312072D          

 56 62  0  0  0  0            999 V2000
   -2.6622   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -0.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    5.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385    1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6898    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1541   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5248    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    2.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0090   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7356    1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1786    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    3.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -5.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.0554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -4.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472   -2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -3.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -3.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713    4.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7037   -0.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7106   -2.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 19  8  1  0  0  0  0
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 33 22  1  0  0  0  0
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 56 26  1  0  0  0  0
 56 41  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040779 (Vinaginsenoside R14)

HMDB0040780
     RDKit          3D
Vinaginsenoside R10
126132  0  0  0  0  0  0  0  0999 V2000
    8.3719    2.5846   -3.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    1.1371   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    0.6893   -4.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.3548   -2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    0.8014   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.9087   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    1.4248   -4.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    1.6109   -3.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.0483   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    3.5131   -2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    2.0091   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.8945   -1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.0230   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.1650   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.0793    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.7429   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.1669   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -0.5835   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.4268   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.9930    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.0928    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.2938    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4950    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.6254    3.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.0981    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -1.1667    4.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -2.4521    2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -2.0674    3.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -3.9973    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3328   -0.5587   -0.0712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    0.0872    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    1.1152   -0.7032 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5518    1.5636   -3.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307    0.8925   -4.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6570   -0.4622   -2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.1734   -3.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -1.4629   -1.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.9546   -1.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8514    0.0020    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4993   -0.2481    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8213   -0.7325    1.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5240   -0.9064    2.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7442   -0.6608    3.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6265   -0.8288    4.9433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8644    1.3232   -2.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    3.0004   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4983    2.6569   -3.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185    3.2384   -4.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    1.4209   -5.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5313   -0.7120   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7578    0.6600   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7578    1.5033   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -0.2187   -3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    0.7026   -5.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.3515   -4.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8748    0.6314   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    2.3743   -4.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    3.7312   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248    3.7394   -3.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    4.2106   -2.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235    2.4667   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    3.1606   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    3.8472   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    1.4122   -2.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    2.6034   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0188    1.6421    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    2.5731    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0609   -1.4411    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6330   -1.5954   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -2.2737    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -0.3532    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1199   -3.6430   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264   -4.1535    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6850   -1.9053    4.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489   -3.0344    4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040779 (Vinaginsenoside R14)


  Mrv0541 05061312072D          

 56 62  0  0  0  0            999 V2000
   -2.6622   -0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8184    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    5.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    3.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0898    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 56 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040779

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3

> <INCHI_KEY>
OIKCVRSUBPKDNH-UHFFFAOYSA-N

> <FORMULA>
C41H70O15

> <MOLECULAR_WEIGHT>
802.9855

> <EXACT_MASS>
802.47147157

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
86.17933370110742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-0.7138085463333342

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663728814616707

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.08676465384701

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083768156741

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
198.07370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040779 (Vinaginsenoside R14)

HMDB0040780
     RDKit          3D
Vinaginsenoside R10
126132  0  0  0  0  0  0  0  0999 V2000
    8.3719    2.5846   -3.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9691    1.1371   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4622    0.6893   -4.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6806    0.3548   -2.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    0.8014   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4961    0.9087   -3.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    1.4248   -4.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3497    1.6109   -3.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.0483   -2.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    3.5131   -2.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    2.0091   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115    2.8945   -1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    2.0230   -1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    1.1650   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    2.0793    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.7429   -1.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419   -0.1669   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117   -0.5835   -0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.4268   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457   -0.9930    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.0928    1.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8445   -3.2938    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -2.4950    2.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.6254    3.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.0981    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040779 (Vinaginsenoside R14)

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      -4.969  -1.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.989  -1.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.625   3.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.528   1.617   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.045   3.889   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.232  10.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.823   6.948   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.746   3.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.299   2.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.768   7.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.962   3.172   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.836   2.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.732   5.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.288   4.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.030   0.845   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.021  -1.482   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.009  -8.395   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.268  11.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846   5.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.049   5.465   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.346  -9.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.307   0.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.684  -2.246   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.294   3.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.305   0.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.003   8.467   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.380   4.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.676  -8.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.678  -3.786   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.341  -4.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.670  -6.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.010  -3.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.638   0.856   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.333  -6.079   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.017  -2.235   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.975   0.092   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.631   2.396   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.373   3.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.036   2.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.636   9.871   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.328   6.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.028   0.058   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.800  11.430   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.056   7.005   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.352 -10.699   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.642   0.103   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.013  -9.148   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.008  -4.562   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334  -6.090   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.000  -6.068   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.040   9.239   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -0.003  -6.855   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.314  -1.459   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.354  -1.470   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.326  -4.539   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.496   8.153   0.000  0.00  0.00           O+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   12   19                                                       
CONECT    9   11   25                                                       
CONECT   10   13   26                                                       
CONECT   11    9   37                                                       
CONECT   12    8   38                                                       
CONECT   13   10   41                                                       
CONECT   14   20   24                                                       
CONECT   15   22   39                                                       
CONECT   16   23   42                                                       
CONECT   17   21   52                                                       
CONECT   18   40   43                                                       
CONECT   19    8   27   41                                                  
CONECT   20   14   27   44                                                  
CONECT   21   17   28   45                                                  
CONECT   22   15   33   53                                                  
CONECT   23   16   29   54                                                  
CONECT   24   14   37   39                                                  
CONECT   25    9   36   46                                                  
CONECT   26   10   40   56                                                  
CONECT   27   19   20   38                                                  
CONECT   28   21   31   47                                                  
CONECT   29   23   30   48                                                  
CONECT   30   29   32   49                                                  
CONECT   31   28   34   50                                                  
CONECT   32   30   35   55                                                  
CONECT   33   22   36   37                                                  
CONECT   34   31   52   55                                                  
CONECT   35   32   53   54                                                  
CONECT   36    1    2   25   33                                             
CONECT   37    3   11   24   33                                             
CONECT   38    4   12   27   39                                             
CONECT   39    5   15   24   38                                             
CONECT   40    6   18   26   51                                             
CONECT   41    7   13   19   56                                             
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   25                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   30                                                            
CONECT   50   31                                                            
CONECT   51   40                                                            
CONECT   52   17   34                                                       
CONECT   53   22   35                                                       
CONECT   54   23   35                                                       
CONECT   55   32   34                                                       
CONECT   56   26   41                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END
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3D PDB for HMDB0040779 (Vinaginsenoside R14)

COMPND    HMDB0040779
HETATM    1  C1  UNL     1       9.050  -0.798   0.926  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.051  -0.102   0.073  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.742  -0.961  -1.011  1.00  0.00           O  
HETATM    4  C3  UNL     1       8.682   1.108  -0.546  1.00  0.00           C  
HETATM    5  O2  UNL     1       9.037   2.031   0.407  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.767   0.135   0.781  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.851   0.887   2.076  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.337   1.122   2.286  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.945   1.439   0.918  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.422   2.899   0.727  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.543   1.426   0.498  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.584   1.801  -1.001  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.229   1.308  -1.520  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.181  -0.028  -0.870  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.287  -0.864  -1.532  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.600   0.348   0.541  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.878  -0.907   1.279  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.443  -0.703   2.615  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.048  -2.102   0.802  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.742  -1.606   0.217  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.417  -2.551   0.379  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.466  -2.754   1.932  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.177  -3.920  -0.121  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.193  -4.564  -0.962  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.111  -3.709  -1.718  1.00  0.00           C  
HETATM   26  O4  UNL     1      -1.642  -3.246  -2.950  1.00  0.00           O  
HETATM   27  C23 UNL     1      -2.624  -2.580  -0.905  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.356  -1.677  -1.882  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.787  -3.249  -0.122  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.703  -1.864   0.011  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.516  -0.407  -0.127  1.00  0.00           C  
HETATM   32  O5  UNL     1      -2.609   0.355  -0.529  1.00  0.00           O  
HETATM   33  C28 UNL     1      -2.934   1.388   0.318  1.00  0.00           C  
HETATM   34  O6  UNL     1      -2.260   2.576  -0.201  1.00  0.00           O  
HETATM   35  C29 UNL     1      -2.053   3.441   0.881  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.275   4.621   0.386  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.073   5.488   1.469  1.00  0.00           O  
HETATM   38  C31 UNL     1      -3.441   3.884   1.327  1.00  0.00           C  
HETATM   39  O8  UNL     1      -3.589   3.559   2.650  1.00  0.00           O  
HETATM   40  C32 UNL     1      -4.495   3.227   0.446  1.00  0.00           C  
HETATM   41  O9  UNL     1      -5.752   3.623   0.819  1.00  0.00           O  
HETATM   42  C33 UNL     1      -4.301   1.685   0.679  1.00  0.00           C  
HETATM   43  O10 UNL     1      -5.266   1.050  -0.101  1.00  0.00           O  
HETATM   44  C34 UNL     1      -6.368   0.688   0.633  1.00  0.00           C  
HETATM   45  O11 UNL     1      -7.374   1.630   0.237  1.00  0.00           O  
HETATM   46  C35 UNL     1      -8.236   1.122  -0.706  1.00  0.00           C  
HETATM   47  C36 UNL     1      -7.595   0.198  -1.712  1.00  0.00           C  
HETATM   48  O12 UNL     1      -6.514   0.742  -2.369  1.00  0.00           O  
HETATM   49  C37 UNL     1      -7.209  -1.058  -0.956  1.00  0.00           C  
HETATM   50  O13 UNL     1      -8.374  -1.865  -0.963  1.00  0.00           O  
HETATM   51  C38 UNL     1      -6.942  -0.657   0.466  1.00  0.00           C  
HETATM   52  O14 UNL     1      -6.287  -1.680   1.129  1.00  0.00           O  
HETATM   53  C39 UNL     1      -0.367   0.097  -0.986  1.00  0.00           C  
HETATM   54  C40 UNL     1       0.857  -0.759  -0.973  1.00  0.00           C  
HETATM   55  C41 UNL     1       0.931  -1.381  -2.338  1.00  0.00           C  
HETATM   56  O15 UNL     1       5.790   0.724   0.042  1.00  0.00           O  
HETATM   57  H1  UNL     1       9.324  -0.164   1.790  1.00  0.00           H  
HETATM   58  H2  UNL     1       8.734  -1.807   1.263  1.00  0.00           H  
HETATM   59  H3  UNL     1       9.981  -0.928   0.320  1.00  0.00           H  
HETATM   60  H4  UNL     1       7.306  -0.450  -1.739  1.00  0.00           H  
HETATM   61  H5  UNL     1       9.551   0.772  -1.150  1.00  0.00           H  
HETATM   62  H6  UNL     1       7.950   1.518  -1.287  1.00  0.00           H  
HETATM   63  H7  UNL     1       8.776   2.953   0.145  1.00  0.00           H  
HETATM   64  H8  UNL     1       6.378  -0.894   1.056  1.00  0.00           H  
HETATM   65  H9  UNL     1       7.236   0.177   2.847  1.00  0.00           H  
HETATM   66  H10 UNL     1       7.414   1.817   2.050  1.00  0.00           H  
HETATM   67  H11 UNL     1       5.208   1.982   2.984  1.00  0.00           H  
HETATM   68  H12 UNL     1       5.000   0.235   2.770  1.00  0.00           H  
HETATM   69  H13 UNL     1       6.080   3.247   1.542  1.00  0.00           H  
HETATM   70  H14 UNL     1       5.947   3.054  -0.211  1.00  0.00           H  
HETATM   71  H15 UNL     1       4.560   3.597   0.729  1.00  0.00           H  
HETATM   72  H16 UNL     1       3.094   2.376   0.947  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.426   1.338  -1.508  1.00  0.00           H  
HETATM   74  H18 UNL     1       3.616   2.870  -1.177  1.00  0.00           H  
HETATM   75  H19 UNL     1       1.522   2.056  -1.176  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.254   1.259  -2.626  1.00  0.00           H  
HETATM   77  H21 UNL     1       2.934  -1.835  -1.918  1.00  0.00           H  
HETATM   78  H22 UNL     1       3.741  -0.351  -2.406  1.00  0.00           H  
HETATM   79  H23 UNL     1       4.056  -1.181  -0.773  1.00  0.00           H  
HETATM   80  H24 UNL     1       1.629   0.755   0.978  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.912  -1.268   1.249  1.00  0.00           H  
HETATM   82  H26 UNL     1       3.046  -1.288   3.166  1.00  0.00           H  
HETATM   83  H27 UNL     1       1.726  -2.726   1.695  1.00  0.00           H  
HETATM   84  H28 UNL     1       2.596  -2.811   0.193  1.00  0.00           H  
HETATM   85  H29 UNL     1       0.485  -0.837   1.039  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.560  -2.858   2.194  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.112  -1.868   2.455  1.00  0.00           H  
HETATM   88  H32 UNL     1       0.018  -3.669   2.244  1.00  0.00           H  
HETATM   89  H33 UNL     1       0.854  -3.936  -0.596  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.022  -4.693   0.700  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.820  -5.331  -0.407  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.643  -5.210  -1.715  1.00  0.00           H  
HETATM   93  H37 UNL     1      -3.005  -4.349  -2.010  1.00  0.00           H  
HETATM   94  H38 UNL     1      -1.237  -3.978  -3.485  1.00  0.00           H  
HETATM   95  H39 UNL     1      -2.706  -1.124  -2.555  1.00  0.00           H  
HETATM   96  H40 UNL     1      -4.153  -1.092  -1.402  1.00  0.00           H  
HETATM   97  H41 UNL     1      -3.934  -2.390  -2.549  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.796  -2.697   0.842  1.00  0.00           H  
HETATM   99  H43 UNL     1      -3.549  -4.313   0.100  1.00  0.00           H  
HETATM  100  H44 UNL     1      -4.727  -3.103  -0.632  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.338  -1.881   0.982  1.00  0.00           H  
HETATM  102  H46 UNL     1      -1.268   0.035   0.894  1.00  0.00           H  
HETATM  103  H47 UNL     1      -2.296   1.250   1.253  1.00  0.00           H  
HETATM  104  H48 UNL     1      -1.483   2.924   1.649  1.00  0.00           H  
HETATM  105  H49 UNL     1      -0.276   4.293   0.004  1.00  0.00           H  
HETATM  106  H50 UNL     1      -1.843   5.158  -0.376  1.00  0.00           H  
HETATM  107  H51 UNL     1      -1.085   4.935   2.288  1.00  0.00           H  
HETATM  108  H52 UNL     1      -3.502   4.977   1.193  1.00  0.00           H  
HETATM  109  H53 UNL     1      -3.055   2.787   2.926  1.00  0.00           H  
HETATM  110  H54 UNL     1      -4.258   3.370  -0.621  1.00  0.00           H  
HETATM  111  H55 UNL     1      -6.192   4.233   0.189  1.00  0.00           H  
HETATM  112  H56 UNL     1      -4.544   1.618   1.762  1.00  0.00           H  
HETATM  113  H57 UNL     1      -6.252   0.922   1.720  1.00  0.00           H  
HETATM  114  H58 UNL     1      -8.623   2.021  -1.276  1.00  0.00           H  
HETATM  115  H59 UNL     1      -9.083   0.592  -0.219  1.00  0.00           H  
HETATM  116  H60 UNL     1      -8.392  -0.037  -2.469  1.00  0.00           H  
HETATM  117  H61 UNL     1      -6.554   0.520  -3.315  1.00  0.00           H  
HETATM  118  H62 UNL     1      -6.438  -1.650  -1.437  1.00  0.00           H  
HETATM  119  H63 UNL     1      -9.168  -1.380  -1.240  1.00  0.00           H  
HETATM  120  H64 UNL     1      -7.982  -0.641   0.956  1.00  0.00           H  
HETATM  121  H65 UNL     1      -6.882  -2.439   1.352  1.00  0.00           H  
HETATM  122  H66 UNL     1      -0.790   0.223  -2.029  1.00  0.00           H  
HETATM  123  H67 UNL     1      -0.209   1.150  -0.675  1.00  0.00           H  
HETATM  124  H68 UNL     1       1.051  -2.450  -2.397  1.00  0.00           H  
HETATM  125  H69 UNL     1       1.662  -0.823  -3.013  1.00  0.00           H  
HETATM  126  H70 UNL     1      -0.025  -1.173  -2.927  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3    4    6
CONECT    3   60
CONECT    4    5   61   62
CONECT    5   63
CONECT    6    7   56   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   11   56
CONECT   10   69   70   71
CONECT   11   12   16   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   16   54
CONECT   15   77   78   79
CONECT   16   17   80
CONECT   17   18   19   81
CONECT   18   82
CONECT   19   20   83   84
CONECT   20   21   54   85
CONECT   21   22   23   30
CONECT   22   86   87   88
CONECT   23   24   89   90
CONECT   24   25   91   92
CONECT   25   26   27   93
CONECT   26   94
CONECT   27   28   29   30
CONECT   28   95   96   97
CONECT   29   98   99  100
CONECT   30   31  101
CONECT   31   32   53  102
CONECT   32   33
CONECT   33   34   42  103
CONECT   34   35
CONECT   35   36   38  104
CONECT   36   37  105  106
CONECT   37  107
CONECT   38   39   40  108
CONECT   39  109
CONECT   40   41   42  110
CONECT   41  111
CONECT   42   43  112
CONECT   43   44
CONECT   44   45   51  113
CONECT   45   46
CONECT   46   47  114  115
CONECT   47   48   49  116
CONECT   48  117
CONECT   49   50   51  118
CONECT   50  119
CONECT   51   52  120
CONECT   52  121
CONECT   53   54  122  123
CONECT   54   55
CONECT   55  124  125  126
END
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SMILES for HMDB0040779 (Vinaginsenoside R14)

CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
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INCHI for HMDB0040779 (Vinaginsenoside R14)

InChI=1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC41H70O15
Average Molecular Weight802.9855
Monoisotopic Molecular Weight802.47147157
IUPAC Name2-{[2-({14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name2-{[2-({14-[5-(1,2-dihydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
CAS Registry Number156398-73-1
SMILES
CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O
InChI Identifier
InChI=1S/C41H70O15/c1-36(2)25(46)9-11-37(3)24-14-20(44)27-19(41(7)13-10-26(56-41)40(6,51)18-43)8-12-38(27,4)39(24,5)15-22(33(36)37)53-35-32(30(49)29(48)23(16-42)54-35)55-34-31(50)28(47)21(45)17-52-34/h19-35,42-51H,8-18H2,1-7H3
InChI KeyOIKCVRSUBPKDNH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • 3-hydroxysteroid
  • 12-hydroxysteroid
  • Hydroxysteroid
  • Steroid
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Tertiary alcohol
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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 Solubility0.68 g/LALOGPS
logP0.26ALOGPS
logP-0.71ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity198.07 m³·mol⁻¹ChemAxon
Polarizability86.18 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-300.73230932474
DeepCCS[M+Na]+275.19330932474
AllCCS[M+H]+269.132859911
AllCCS[M+H-H2O]+269.032859911
AllCCS[M+NH4]+269.132859911
AllCCS[M+Na]+269.232859911
AllCCS[M-H]-254.832859911
AllCCS[M+Na-2H]-260.532859911
AllCCS[M+HCOO]-266.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vinaginsenoside R14CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O3921.5Standard polar33892256
Vinaginsenoside R14CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O4944.6Standard non polar33892256
Vinaginsenoside R14CC(O)(CO)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O6060.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Vinaginsenoside R14,1TMS,isomer #1CC(CO)(O[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16146.4Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #1CC(CO)(O[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15646.7Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #10CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)CC23C)O16143.7Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #10CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O[Si](C)(C)C)CC23C)O15619.3Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #2CC(O)(CO[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16138.9Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #2CC(O)(CO[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15653.3Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #3CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16115.7Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #3CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O[Si](C)(C)C)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15545.6Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #4CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16181.0Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #4CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O[Si](C)(C)C)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15570.3Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #5CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16167.1Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #5CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15653.8Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #6CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O16168.7Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #6CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4OC4OCC(O)C(O)C4O)CC23C)O15617.6Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #7CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)CC23C)O16172.5Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #7CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4OC4OCC(O)C(O)C4O)CC23C)O15593.7Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #8CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)CC23C)O16182.8Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #8CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O[Si](C)(C)C)C(O)C4O)CC23C)O15629.1Standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #9CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)CC23C)O16151.0Semi standard non polar33892256
Vinaginsenoside R14,1TMS,isomer #9CC(O)(CO)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O[Si](C)(C)C)C4O)CC23C)O15622.4Standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Positive-QTOFsplash10-0fe3-0100728910-0223ce3a6eeb950c729b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Positive-QTOFsplash10-0k96-0200947100-d397055b0186ca24c4f42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Positive-QTOFsplash10-0btc-2300943100-6e54271a0e9935d160bb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Positive-QTOFsplash10-0fe3-0100728910-0223ce3a6eeb950c729b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Positive-QTOFsplash10-0k96-0200947100-d397055b0186ca24c4f42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Positive-QTOFsplash10-0btc-2300943100-6e54271a0e9935d160bb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Negative-QTOFsplash10-0ue9-2510539640-275a5f0487fed477ba332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Negative-QTOFsplash10-0kas-2900747300-ea2b0d6b6a863068ad272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Negative-QTOFsplash10-0a4l-9400550000-1c7fabfec5057c5078812015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Negative-QTOFsplash10-0ue9-2510539640-275a5f0487fed477ba332015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Negative-QTOFsplash10-0kas-2900747300-ea2b0d6b6a863068ad272015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Negative-QTOFsplash10-0a4l-9400550000-1c7fabfec5057c5078812015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Negative-QTOFsplash10-0udi-0000001490-ff02bd80bfdf27d5ff8a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Negative-QTOFsplash10-0ufr-5100018930-9e6c458311d0cfad4cf82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Negative-QTOFsplash10-052f-9100004200-cc87eb45ef119bf887a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 10V, Positive-QTOFsplash10-0gbi-0000000930-f5952b06bfab7ba9c81a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 20V, Positive-QTOFsplash10-0uxr-1300607940-bb1d979d3414b8e320d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vinaginsenoside R14 40V, Positive-QTOFsplash10-000f-9300105200-53de6d4a73c238a82d602021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020595
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85084513
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.