NP-MRD: Showing NP-Card for 7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+ (NP0034835)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:03 UTC

Updated at

2021-06-30 00:05:28 UTC

NP-MRD ID

NP0034835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+

Provided By

JEOL Database JEOL Logo

Description

(1S,4aS,6S,7S,7aS)-6-(acetyloxy)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+ is found in Sambucus ebulus. 7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+ was first documented in 2009 (Pieri, V., et al.). Based on a literature review very few articles have been published on (1S,4aS,6S,7S,7aS)-6-(acetyloxy)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 94 97  0  0  0  0            999 V2000
    4.0468    1.9810   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7858   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8234   -1.5904    1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4237   -0.8869    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4183   -1.6972    2.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1804   -4.0934   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    4.0468    1.9810   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7858   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    2.6660    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120273D          

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 13 59  1  1  0  0  0
 16 63  1  6  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 17 64  1  0  0  0  0
 37 80  1  1  0  0  0
 35 79  1  0  0  0  0
  6 53  1  0  0  0  0
  6 54  1  0  0  0  0
  5 52  1  1  0  0  0
 46 91  1  1  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  6  0  0  0
 43 84  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
 48 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C(=O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O17/c1-12(2)6-21(36)47-29-22-17(7-19(18(22)8-32)44-14(4)34)16(10-41-29)11-42-31-28(24(38)23(37)20(9-33)46-31)48-30-26(40)25(39)27(13(3)43-30)45-15(5)35/h10,12-13,17-20,22-23,25-33,37,39-40H,6-9,11H2,1-5H3/t13-,17+,18-,19-,20+,22-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1

> <INCHI_KEY>
QYGPZIRPZLJQFG-VMIHXZBSSA-N

> <FORMULA>
C31H46O17

> <MOLECULAR_WEIGHT>
690.692

> <EXACT_MASS>
690.273500021

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.70891489463489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,6S,7S,7aS)-6-(acetyloxy)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.4372081643333348

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456635291447629

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.825907029582648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6370414779833773

> <JCHEM_POLAR_SURFACE_AREA>
243.26999999999995

> <JCHEM_REFRACTIVITY>
155.92660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,6S,7S,7aS)-6-(acetyloxy)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 97  0  0  0  0  0  0  0  0999 V2000
    4.0468    1.9810   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7858   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    2.6660    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    0.4898   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.1939    1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0240   -0.0649    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.5904    1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1314   -2.1915    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -1.7195    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.7343    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.9176    1.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2073   -1.6504    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -0.8869    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4183   -1.6972    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -1.9735    4.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.6135    0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1407    0.1878    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    0.0841   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    1.0950   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -0.5878   -0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4919    0.2746   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    0.1591   -2.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325   -1.1272   -2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.3313   -3.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8735   -1.4864   -4.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.2627   -4.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7110   -0.4628   -3.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.4264   -4.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -1.5369   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.0957   -5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.1584   -3.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1763    1.5735   -4.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    1.2670   -2.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9273    2.5702   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -3.1107    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -3.6525    2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -3.5982    1.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188   -4.5237    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -4.9297   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -4.4826   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -6.0278   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -5.5521   -2.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0568   -4.5338   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -5.0028   -3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -2.1691    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1624   -1.1328    1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6225   -1.2597    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -2.3821    1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.0482   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.5969   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.4752   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.0057    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.2883    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.4689    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.7967    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -0.7086    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.3728    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.0102    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.0479    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -2.6603    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -1.1534    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.3912    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.5429    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504    0.7450   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.5165   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    0.3157   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.3036   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -2.2789   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.7497   -5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -0.5822   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.3418   -5.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -2.4502   -4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -1.6017   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -0.6737   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.8666   -4.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.4190   -4.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.1892   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    2.5423   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -3.5264    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -3.9612    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -6.7663   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -6.5559   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -6.4334   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -3.5849   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -4.3246   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -4.9120   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -4.0934   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -5.7390   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -4.7598   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1704   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.2280    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -0.3692    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -1.3918    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -2.2008    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 16 17  1  0
 22 23  1  0
 28 29  1  0
 28 30  2  0
  7  8  1  0
 45 37  1  0
 37 36  1  0
 36 35  1  0
 35  8  2  0
 45  7  1  0
 26 27  1  0
 20 11  1  0
 24 26  1  0
 22 21  1  0
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  6  5  1  0
  5 46  1  0
 46 45  1  0
 24 23  1  0
  8  9  1  0
 24 25  1  0
  5  4  1  0
 26 31  1  0
 46 47  1  0
 20 18  1  0
  7 55  1  6
 11 12  1  0
 45 90  1  6
 12 13  1  0
 37 38  1  0
 13 16  1  0
 38 39  1  0
 16 18  1  0
 39 41  1  0
 31 32  1  0
 41 42  1  0
 18 19  2  0
 42 43  1  0
 31 33  1  0
 39 40  2  0
 13 14  1  0
 42 44  1  0
  9 10  1  0
 33 34  1  0
  4  2  1  0
 11 10  1  0
  2  1  1  0
 33 22  1  0
  2  3  2  0
 14 15  1  0
 47 48  1  0
 20 21  1  0
 24 67  1  1
 26 71  1  6
 31 75  1  1
 33 77  1  1
 22 66  1  6
 25 68  1  0
 25 69  1  0
 25 70  1  0
 32 76  1  0
 34 78  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 20 65  1  6
 11 58  1  1
 13 59  1  1
 16 63  1  6
 14 60  1  0
 14 61  1  0
 15 62  1  0
 17 64  1  0
 37 80  1  1
 35 79  1  0
  6 53  1  0
  6 54  1  0
  5 52  1  1
 46 91  1  1
  9 56  1  0
  9 57  1  0
 47 92  1  0
 47 93  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  6
 43 84  1  0
 43 85  1  0
 43 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 94  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.047   1.981  -2.086  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.652   1.786  -0.655  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.194   2.666   0.059  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850   0.490  -0.281  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.525   0.194   1.088  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.024  -0.065   1.232  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.823  -1.590   1.083  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.131  -2.192   2.292  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.265  -1.720   2.601  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.993  -1.734   1.381  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.161  -0.918   1.406  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.207  -1.650   2.045  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.424  -0.887   2.126  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.418  -1.697   2.963  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.846  -1.974   4.243  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.969  -0.614   0.726  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.141   0.188   0.793  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.872   0.084  -0.066  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.122   1.095  -0.729  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.506  -0.588  -0.057  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.492   0.275  -0.586  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.349   0.159  -2.010  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.833  -1.127  -2.332  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.572  -1.331  -3.731  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.874  -1.486  -4.514  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.386  -0.263  -4.305  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.711  -0.463  -3.745  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.462  -1.426  -4.347  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.798  -1.537  -3.678  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.109  -2.096  -5.307  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.041   1.158  -3.925  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.176   1.573  -4.695  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.369   1.267  -2.436  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.927   2.570  -2.190  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.751  -3.111   3.048  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.984  -3.652   2.787  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.352  -3.598   1.391  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.519  -4.524   0.664  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.974  -4.930  -0.546  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.954  -4.483  -1.124  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.088  -6.028  -1.090  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.005  -5.552  -2.064  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.057  -4.534  -1.431  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.602  -5.003  -3.357  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.234  -2.169   0.850  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.162  -1.133   1.514  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.622  -1.260   1.096  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.219  -2.382   1.731  0.00  0.00           O+0
HETATM   49  H   UNK     0       4.188   3.048  -2.279  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.262   1.597  -2.740  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.995   1.475  -2.287  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.870   1.006   1.740  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.699   0.288   2.217  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.435   0.469   0.479  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.218  -1.797   0.192  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.219  -0.709   3.021  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.767  -2.373   3.323  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.957   0.010   1.958  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.210   0.048   2.662  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.641  -2.660   2.492  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.354  -1.153   3.118  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.982  -2.391   4.061  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.209  -1.543   0.197  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.150   0.745  -0.013  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.581  -1.517  -0.637  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.331   0.316  -2.469  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.069  -2.304  -3.774  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.485  -2.279  -4.069  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.672  -1.750  -5.556  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.486  -0.582  -4.502  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.432  -0.342  -5.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.296  -2.450  -4.015  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.668  -1.602  -2.595  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.414  -0.674  -3.940  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.763   1.867  -4.161  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.461   2.419  -4.286  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.554   1.189  -1.848  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.269   2.542  -1.274  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.344  -3.526   3.961  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.383  -3.961   1.339  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.741  -6.766  -1.572  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.627  -6.556  -0.246  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.407  -6.433  -2.331  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.562  -3.585  -1.230  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.785  -4.325  -2.101  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.353  -4.912  -0.489  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.180  -4.093  -3.175  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.264  -5.739  -3.826  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.812  -4.760  -4.076  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.417  -2.170  -0.232  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.092  -1.228   2.606  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.192  -0.369   1.383  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.725  -1.392   0.015  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.257  -2.201   2.687  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   46    4   52                                             
CONECT    6    7    5   53   54                                             
CONECT    7    8   45    6   55                                             
CONECT    8    7   35    9                                                  
CONECT    9    8   10   56   57                                             
CONECT   10    9   11                                                       
CONECT   11   20   12   10   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   16   14   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   62                                                       
CONECT   16   17   13   18   63                                             
CONECT   17   16   64                                                       
CONECT   18   20   16   19                                                  
CONECT   19   18                                                            
CONECT   20   11   18   21   65                                             
CONECT   21   22   20                                                       
CONECT   22   23   21   33   66                                             
CONECT   23   22   24                                                       
CONECT   24   26   23   25   67                                             
CONECT   25   24   68   69   70                                             
CONECT   26   27   24   31   71                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   72   73   74                                             
CONECT   30   28                                                            
CONECT   31   26   32   33   75                                             
CONECT   32   31   76                                                       
CONECT   33   31   34   22   77                                             
CONECT   34   33   78                                                       
CONECT   35   36    8   79                                                  
CONECT   36   37   35                                                       
CONECT   37   45   36   38   80                                             
CONECT   38   37   39                                                       
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42   81   82                                             
CONECT   42   41   43   44   83                                             
CONECT   43   42   84   85   86                                             
CONECT   44   42   87   88   89                                             
CONECT   45   37    7   46   90                                             
CONECT   46    5   45   47   91                                             
CONECT   47   46   48   92   93                                             
CONECT   48   47   94                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  194    0
END

RDKit          3D

94 97  0  0  0  0  0  0  0  0999 V2000
    4.0468    1.9810   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.7858   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940    2.6660    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8502    0.4898   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251    0.1939    1.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0240   -0.0649    1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.5904    1.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1314   -2.1915    2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651   -1.7195    2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.7343    1.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -0.9176    1.4063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2073   -1.6504    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -0.8869    2.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4183   -1.6972    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8457   -1.9735    4.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9689   -0.6135    0.7259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1407    0.1878    0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    0.0841   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    1.0950   -0.7286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -0.5878   -0.0572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4919    0.2746   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485    0.1591   -2.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8325   -1.1272   -2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -1.3313   -3.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8735   -1.4864   -4.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.2627   -4.3045 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7110   -0.4628   -3.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -1.4264   -4.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -1.5369   -3.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1091   -2.0957   -5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.1584   -3.9251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1763    1.5735   -4.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    1.2670   -2.4360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9273    2.5702   -2.1901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508   -3.1107    3.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836   -3.6525    2.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -3.5982    1.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5188   -4.5237    0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -4.9297   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -4.4826   -1.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -6.0278   -1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047   -5.5521   -2.0637 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0568   -4.5338   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -5.0028   -3.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -2.1691    0.8495 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1624   -1.1328    1.5138 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6225   -1.2597    1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -2.3821    1.7314 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    3.0482   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.5969   -2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949    1.4752   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.0057    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.2883    2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.4689    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175   -1.7967    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -0.7086    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -2.3728    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    0.0102    1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    0.0479    2.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415   -2.6603    2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3544   -1.1534    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823   -2.3912    4.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2086   -1.5429    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504    0.7450   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -1.5165   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306    0.3157   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -2.3036   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853   -2.2789   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -1.7497   -5.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865   -0.5822   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.3418   -5.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964   -2.4502   -4.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -1.6017   -2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4135   -0.6737   -3.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.8666   -4.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606    2.4190   -4.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.1892   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690    2.5423   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -3.5264    3.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -3.9612    1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -6.7663   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -6.5559   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -6.4334   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -3.5849   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -4.3246   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -4.9120   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -4.0934   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -5.7390   -3.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -4.7598   -4.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -2.1704   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916   -1.2280    2.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -0.3692    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254   -1.3918    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570   -2.2008    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  0
 16 17  1  0
 22 23  1  0
 28 29  1  0
 28 30  2  0
  7  8  1  0
 45 37  1  0
 37 36  1  0
 36 35  1  0
 35  8  2  0
 45  7  1  0
 26 27  1  0
 20 11  1  0
 24 26  1  0
 22 21  1  0
  7  6  1  0
  6  5  1  0
  5 46  1  0
 46 45  1  0
 24 23  1  0
  8  9  1  0
 24 25  1  0
  5  4  1  0
 26 31  1  0
 46 47  1  0
 20 18  1  0
  7 55  1  6
 11 12  1  0
 45 90  1  6
 12 13  1  0
 37 38  1  0
 13 16  1  0
 38 39  1  0
 16 18  1  0
 39 41  1  0
 31 32  1  0
 41 42  1  0
 18 19  2  0
 42 43  1  0
 31 33  1  0
 39 40  2  0
 13 14  1  0
 42 44  1  0
  9 10  1  0
 33 34  1  0
  4  2  1  0
 11 10  1  0
  2  1  1  0
 33 22  1  0
  2  3  2  0
 14 15  1  0
 47 48  1  0
 20 21  1  0
 24 67  1  1
 26 71  1  6
 31 75  1  1
 33 77  1  1
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 25 68  1  0
 25 69  1  0
 25 70  1  0
 32 76  1  0
 34 78  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 20 65  1  6
 11 58  1  1
 13 59  1  1
 16 63  1  6
 14 60  1  0
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 15 62  1  0
 17 64  1  0
 37 80  1  1
 35 79  1  0
  6 53  1  0
  6 54  1  0
  5 52  1  1
 46 91  1  1
  9 56  1  0
  9 57  1  0
 47 92  1  0
 47 93  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  6
 43 84  1  0
 43 85  1  0
 43 86  1  0
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 44 88  1  0
 44 89  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 48 94  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,4AS,6S,7S,7as)-6-(acetyloxy)-4-({[(2R,3S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]oxy}methyl)-7-(hydroxymethyl)-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-1-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₁H₄₆O₁₇

Average Mass

690.6920 Da

Monoisotopic Mass

690.27350 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]2([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]12[H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])C(=O)[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C31H46O17/c1-12(2)6-21(36)47-29-22-17(7-19(18(22)8-32)44-14(4)34)16(10-41-29)11-42-31-28(24(38)23(37)20(9-33)46-31)48-30-26(40)25(39)27(13(3)43-30)45-15(5)35/h10,12-13,17-20,22-23,25-33,37,39-40H,6-9,11H2,1-5H3/t13-,17+,18-,19-,20+,22-,23+,25-,26+,27-,28+,29-,30-,31+/m0/s1

InChI Key

QYGPZIRPZLJQFG-VMIHXZBSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sambucus ebulus	JEOL database	Pieri, V., et al, J. Nat. Prod. 72, 1798 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Monosaccharide
Fatty acyl
Oxane
Cyclic ketone
Carboxylic acid ester
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.34	ALOGPS
logP	-1.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	155.93 m³·mol⁻¹	ChemAxon
Polarizability	66.71 Å³	ChemAxon
Number of Rings	4	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

44557018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pieri, V., et al. (2009). Pieri, V., et al, J. Nat. Prod. 72, 1798 (2009). J. Nat. Prod..

Showing NP-Card for 7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+ (NP0034835)

MOL for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

3D MOL for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

3D SDF for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

3D-SDF for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

PDB for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

3D PDB for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

SMILES for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

INCHI for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

Structure for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)

3D Structure for NP0034835 (7-O-acetylpatrinoside-aglycone-11-O-[4''-O-acetyl-alpha-L-rhamnopyranosyl+)