NP-MRD: Showing NP-Card for (3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid (NP0260388)

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Record Information

Version

2.0

Created at

2022-09-08 02:32:37 UTC

Updated at

2022-09-08 02:32:38 UTC

NP-MRD ID

NP0260388

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid

Description

Nomilinic acid O-glucopyranoside belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid is found in Citrus hanaju. Based on a literature review very few articles have been published on Nomilinic acid O-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204322D          

 49 54  0  0  1  0            999 V2000
    4.5794   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -3.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3881   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
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 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
 47 49  1  0  0  0  0
 36 49  1  0  0  0  0
 31 49  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -2.0008   -5.0415    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -4.1623    0.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -4.4953    0.0126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -3.0040    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -2.1904    1.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9732   -2.0964    2.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -3.4558    3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362   -4.2085    3.6394 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1647   -0.8260    0.7422 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1898    0.1338    1.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972    1.1964    2.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719   -1.0965    1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    0.4683   -0.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    0.5742   -0.5802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9043   -0.4380   -1.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2684   -0.5254   -1.6780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6098   -1.5437   -2.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0566   -1.1534   -3.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9671    0.7367   -2.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3184    0.6129   -1.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4317    1.9662   -1.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8190    3.0885   -2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164    1.8481   -1.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2348    1.5094    1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 54  1  0
  6 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  1
 28 78  1  0
 28 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  1
 34 84  1  0
 34 85  1  0
 35 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  6
 47 95  1  6
 43 94  1  0
 41 93  1  0
 40 92  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 17 67  1  1
 19 68  1  1
 20 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  6
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  6
 27 77  1  0
M  END


  Mrv1652309082204322D          

 49 54  0  0  1  0            999 V2000
    4.5794   -2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -2.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -1.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6835   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -2.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -3.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4507    1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  5  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 48  1  1  0  0  0
 47 49  1  0  0  0  0
 36 49  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H](CC(O)=O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1

> <INCHI_KEY>
CPBAAJVLXNRPFA-RFDVNOEESA-N

> <FORMULA>
C34H46O15

> <MOLECULAR_WEIGHT>
694.727

> <EXACT_MASS>
694.283670781

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02921700388481

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoic acid

> <JCHEM_LOGP>
0.5820773653333312

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210175663447833

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9450669181277744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8888586620108248

> <JCHEM_POLAR_SURFACE_AREA>
232.01999999999998

> <JCHEM_REFRACTIVITY>
161.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.548  -5.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.369  -4.587   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.921  -5.113   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.636  -3.070   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.009  -2.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.742  -4.124   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.295  -4.650   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       5.114  -5.618   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.574   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.574   3.437   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.344   7.438   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.194   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.884   2.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.575   2.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.420  -3.304   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.724  -4.335   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.058  -3.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.738  -2.058   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   33                                             
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   12   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   49                                             
CONECT   32   31                                                            
CONECT   33   31   10   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   49                                             
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   38   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47   49                                                       
CONECT   49   48   47   36   31                                             
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
Nomilinate O-glucopyranoside	Generator

Chemical Formula

C₃₄H₄₆O₁₅

Average Mass

694.7270 Da

Monoisotopic Mass

694.28367 Da

IUPAC Name

(3R)-3-(acetyloxy)-3-[(1R,2R,5R,6R,7R,10S,11R,14S)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecan-6-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H](CC(O)=O)[C@@]1(C)[C@@H](CC(=O)[C@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](OC(=O)[C@H]3O[C@@]213)C1=COC=C1)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H46O15/c1-15(36)45-21(12-22(38)39)32(5)18-7-9-31(4)26(16-8-10-44-14-16)47-28(43)27-34(31,48-27)33(18,6)20(37)11-19(32)30(2,3)49-29-25(42)24(41)23(40)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,40-42H,7,9,11-13H2,1-6H3,(H,38,39)/t17-,18-,19+,21-,23-,24+,25-,26+,27-,29+,31+,32-,33+,34-/m1/s1

InChI Key

CPBAAJVLXNRPFA-RFDVNOEESA-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

Species Name	Source	Reference
Citrus hanaju	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Steroid lactone
Steroid acid
11-oxosteroid
Oxosteroid
2-oxosteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Naphthopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Naphthalene
Tricarboxylic acid or derivatives
Carbocyclic fatty acid
Dioxepane
Hydroxy fatty acid
Delta_valerolactone
Delta valerolactone
1,4-dioxepane
Fatty acyl
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Furan
Ketone
Secondary alcohol
Lactone
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Polyol
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Carboxylic acid
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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
logP	0.58	ChemAxon
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.02 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.51 m³·mol⁻¹	ChemAxon
Polarizability	69.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102076233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid (NP0260388)

MOL for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

3D MOL for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

3D SDF for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

3D-SDF for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

PDB for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

3D PDB for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

SMILES for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

INCHI for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

Structure for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)

3D Structure for NP0260388 ((3r)-3-(acetyloxy)-3-[(1r,2r,5r,6r,7r,10s,11s,14s)-11-(furan-3-yl)-2,6,10-trimethyl-3,13-dioxo-5-(2-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-12,15-dioxatetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan-6-yl]propanoic acid)