NP-MRD: Showing NP-Card for 3-Acetyl-ginsenoside F1 (NP0139934)

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Record Information

Version

2.0

Created at

2022-06-29 20:17:22 UTC

Updated at

2022-06-29 20:17:22 UTC

NP-MRD ID

NP0139934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Acetyl-ginsenoside F1

Description

Based on a literature review very few articles have been published on (1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222172D          

 48 52  0  0  1  0            999 V2000
    7.0222    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 16 33  1  6  0  0  0
 13 34  1  6  0  0  0
 11 35  1  1  0  0  0
  6 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 40 45  1  6  0  0  0
 39 46  1  1  0  0  0
 38 47  1  6  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   10.5508   -0.2669   -1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    0.4031   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    1.5734   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957   -0.2332   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933    0.2888   -1.1722 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206   -0.3707   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -0.3596   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387   -0.7204   -0.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6875    0.2534    0.2230 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3802   -0.5437   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5847    0.2210   -0.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9614   -0.3633   -0.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1786   -1.4139    0.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5776   -1.5180   -1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 20  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 16  1  0
 16  8  1  0
  8  9  1  1
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 46  1  0
 46 47  1  0
 46 48  1  0
 46 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 40 31  1  0
 20 21  1  0
 14 16  1  0
 14 44  1  0
 10  8  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 26 82  1  0
 25 80  1  0
 25 81  1  0
 24 78  1  0
 24 79  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 31 89  1  1
 33 90  1  1
 34 91  1  0
 34 92  1  0
 35 93  1  0
 36 94  1  6
 37 95  1  0
 38 96  1  6
 39 97  1  0
 40 98  1  6
 41 99  1  0
 21 74  1  6
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 20 73  1  1
 18 71  1  6
 19 72  1  0
 17 69  1  0
 17 70  1  0
 16 68  1  6
  9 57  1  0
  9 58  1  0
  9 59  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 52  1  6
  1 49  1  0
  1 50  1  0
  1 51  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 48110  1  0
 48111  1  0
 48112  1  0
 10 60  1  6
 11 61  1  1
 12 62  1  0
 13 63  1  0
 13 64  1  0
 15 65  1  0
 15 66  1  0
 15 67  1  0
M  END


  Mrv1652306292222172D          

 48 52  0  0  1  0            999 V2000
    7.0222    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  6  0  0  0
 18 32  1  1  0  0  0
 16 33  1  6  0  0  0
 13 34  1  6  0  0  0
 11 35  1  1  0  0  0
  6 36  1  6  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 41 43  1  1  0  0  0
 43 44  1  0  0  0  0
 40 45  1  6  0  0  0
 39 46  1  1  0  0  0
 38 47  1  6  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,48-33-31(45)30(44)29(43)25(19-39)47-33)22-12-16-36(7)28(22)23(41)17-26-35(6)15-13-27(46-21(3)40)34(4,5)32(35)24(42)18-37(26,36)8/h11,22-33,39,41-45H,10,12-19H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33-,35+,36+,37+,38-/m0/s1

> <INCHI_KEY>
QQDLJXDEYQGOFM-YAJQEZPASA-N

> <FORMULA>
C38H64O10

> <MOLECULAR_WEIGHT>
680.92

> <EXACT_MASS>
680.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.79017462809512

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.8934627726666644

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18472258546431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208395405189348

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838907696483129

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
180.39320000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      13.108   4.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.892   3.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.103   1.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.887   0.991   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.098  -0.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.351   2.583   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.985   2.670   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.827  -2.696   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.933  -1.059   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.404  -2.064   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.298  -3.701   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.294  -4.496   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.039   0.578   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.466   4.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   36                                             
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   35                                             
CONECT   12   11    8   13                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   33                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   31                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   20                                                            
CONECT   32   18                                                            
CONECT   33   16                                                            
CONECT   34   13                                                            
CONECT   35   11                                                            
CONECT   36    6   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-8,16-Dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0,.0,]heptadecan-5-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₄O₁₀

Average Mass

680.9200 Da

Monoisotopic Mass

680.44995 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C

InChI Identifier

InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,48-33-31(45)30(44)29(43)25(19-39)47-33)22-12-16-36(7)28(22)23(41)17-26-35(6)15-13-27(46-21(3)40)34(4,5)32(35)24(42)18-37(26,36)8/h11,22-33,39,41-45H,10,12-19H2,1-9H3/t22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33-,35+,36+,37+,38-/m0/s1

InChI Key

QQDLJXDEYQGOFM-YAJQEZPASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95504652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154809462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Acetyl-ginsenoside F1 (NP0139934)

MOL for NP0139934 (3-Acetyl-ginsenoside F1)

3D MOL for NP0139934 (3-Acetyl-ginsenoside F1)

3D SDF for NP0139934 (3-Acetyl-ginsenoside F1)

3D-SDF for NP0139934 (3-Acetyl-ginsenoside F1)

PDB for NP0139934 (3-Acetyl-ginsenoside F1)

3D PDB for NP0139934 (3-Acetyl-ginsenoside F1)

SMILES for NP0139934 (3-Acetyl-ginsenoside F1)

INCHI for NP0139934 (3-Acetyl-ginsenoside F1)

Structure for NP0139934 (3-Acetyl-ginsenoside F1)

3D Structure for NP0139934 (3-Acetyl-ginsenoside F1)