NP-MRD: Showing NP-Card for benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+ (NP0043188)

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Record Information

Version

2.0

Created at

2021-06-21 00:39:52 UTC

Updated at

2021-06-30 00:18:44 UTC

NP-MRD ID

NP0043188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2336748 belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+ is found in Dracocephalum ruyschiana. benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+ was first documented in 2013 (Selenge, E., et al.). Based on a literature review very few articles have been published on CHEMBL2336748.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102393D          

 74 77  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  6  5  1  0
 36 37  2  0
 17 12  1  0
 37 39  1  0
 12 13  2  0
 39 40  2  0
 40 34  1  0
 13 14  1  0
 37 38  1  0
 29 30  1  0
  7  6  1  0
  9 10  1  0
  2  1  1  0
 28 29  1  0
 24 25  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 58  1  0
  9 49  1  6
 22 61  1  1
 23 62  1  0
 20 59  1  6
 21 60  1  0
 18 57  1  1
  6 46  1  0
  6 47  1  0
  7 48  1  6
 25 64  1  0
 28 67  1  1
  4 45  1  6
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
 24 63  1  6
 26 65  1  6
 27 66  1  0
 11 50  1  0
 11 51  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
 39 73  1  0
 40 74  1  0
 38 72  1  0
M  END


  Mrv1652306212102393D          

 74 77  0  0  0  0            999 V2000
   -2.2290   -2.6591    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.3522    1.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1354   -1.5718    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.4369    1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -0.1116    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.9903   -0.8265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4740   -0.3662   -1.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3459   -0.3191   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.3418   -0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4146    0.3675    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.1514    1.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0437    2.6280    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    3.4985    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.8644    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    5.3732    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    4.5183    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107    3.1526    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4327   -1.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5835    0.2277   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.5671   -2.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1513   -1.4002   -3.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -1.1740   -2.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3223   -1.1816   -3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.7899    2.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7483    0.6045    3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    1.0838    2.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3923    2.1184    3.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.1846    2.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4232    0.0247    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.6968    3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    1.2287    4.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    0.7508    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    0.1776    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.2477    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    0.1542    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    0.1961    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1881    0.3211    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758    0.3655    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    0.3994   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8397    0.3568   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -2.9272    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.4818    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -2.5960    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.1586    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7050    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.1102   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -1.9786   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.6639   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.3707   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    0.8935    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.8870    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.1201    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    5.5326    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    6.4373    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    4.9158    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.4948    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -1.4278   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    0.4264   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.4079   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   -1.0677   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.2185   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.5532   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.6694    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.3283    4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.5057    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    1.9678    3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4536    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    1.3132    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -0.3603    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372    0.0353    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6759    0.1239    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0715    0.3016    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    0.4919   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    0.4184   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22  7  1  0  0  0  0
 28 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 28  1  0  0  0  0
  4  5  1  0  0  0  0
 26 27  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 30 32  1  0  0  0  0
 22 23  1  0  0  0  0
 30 31  2  0  0  0  0
 20 21  1  0  0  0  0
 32 33  2  0  0  0  0
 18 19  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 14 15  2  0  0  0  0
 35 36  1  0  0  0  0
  6  5  1  0  0  0  0
 36 37  2  0  0  0  0
 17 12  1  0  0  0  0
 37 39  1  0  0  0  0
 12 13  2  0  0  0  0
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 40 34  1  0  0  0  0
 13 14  1  0  0  0  0
 37 38  1  0  0  0  0
 29 30  1  0  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
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 16 55  1  0  0  0  0
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  9 49  1  6  0  0  0
 22 61  1  1  0  0  0
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 20 59  1  6  0  0  0
 21 60  1  0  0  0  0
 18 57  1  1  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  6  0  0  0
 25 64  1  0  0  0  0
 28 67  1  1  0  0  0
  4 45  1  6  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  6  0  0  0
 24 63  1  6  0  0  0
 26 65  1  6  0  0  0
 27 66  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 35 70  1  0  0  0  0
 36 71  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O12/c1-15-26(40-20(30)12-9-16-7-10-18(29)11-8-16)23(33)25(35)27(38-15)37-14-19-21(31)22(32)24(34)28(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21+,22-,23-,24+,25+,26-,27+,28+/m0/s1

> <INCHI_KEY>
GTALKGZJYFBKJM-NQPYHCKISA-N

> <FORMULA>
C28H34O12

> <MOLECULAR_WEIGHT>
562.568

> <EXACT_MASS>
562.205026535

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90940474250371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.4414601203333333

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.941275588886391

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.397338456909013

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648668202437803

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
137.70540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.2290   -2.6591    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.3522    1.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1354   -1.5718    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.4369    1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -0.1116    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.9903   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.3662   -1.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3459   -0.3191   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.3418   -0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4146    0.3675    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.1514    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    2.6280    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    3.4985    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.8644    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    5.3732    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    4.5183    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107    3.1526    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4327   -1.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5835    0.2277   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.5671   -2.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1513   -1.4002   -3.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -1.1740   -2.3746 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3223   -1.1816   -3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.7899    2.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7483    0.6045    3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    1.0838    2.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3923    2.1184    3.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4232    0.0247    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.6968    3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    1.2287    4.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0988    0.1776    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.2477    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    0.1542    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    0.1961    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1881    0.3211    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758    0.3655    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8397    0.3568   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -2.9272    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3151   -2.5960    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.1586    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7050    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.1102   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -1.9786   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.6639   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.3707   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    0.8935    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.8870    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.1201    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    5.5326    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    6.4373    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    4.9158    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.4948    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -1.4278   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    0.4264   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.4079   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   -1.0677   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.2185   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.5532   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.6694    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.3283    4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.5057    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    1.9678    3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4536    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    1.3132    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -0.3603    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372    0.0353    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6759    0.1239    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0715    0.3016    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    0.4919   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    0.4184   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 20  1  0
 20 22  1  0
 22  7  1  0
 28 26  1  0
 26 24  1  0
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 18 19  1  0
 33 34  1  0
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 14 15  2  0
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  6  5  1  0
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 12 13  2  0
 39 40  2  0
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 13 14  1  0
 37 38  1  0
 29 30  1  0
  7  6  1  0
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  9 49  1  6
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 39 73  1  0
 40 74  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.229  -2.659   2.106  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540  -1.352   1.717  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.135  -1.572   1.829  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.646  -0.437   1.443  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.434  -0.112   0.068  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.132  -0.990  -0.827  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.474  -0.366  -1.247  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.346  -0.319  -0.104  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.578   0.342  -0.382  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.415   0.368   0.780  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.866   1.151   1.841  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.044   2.628   1.588  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.947   3.498   1.657  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.114   4.864   1.422  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.376   5.373   1.122  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.475   4.518   1.059  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.311   3.153   1.294  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.356  -0.433  -1.462  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.583   0.228  -1.809  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.497  -0.567  -2.714  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.151  -1.400  -3.685  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.133  -1.174  -2.375  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.322  -1.182  -3.551  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.309   0.790   2.303  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.748   0.605   3.662  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.195   1.084   2.307  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.392   2.118   3.295  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.024  -0.185   2.597  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.423   0.025   2.267  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.180   0.697   3.159  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.763   1.229   4.178  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.601   0.751   2.765  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.099   0.178   1.658  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.515   0.248   1.272  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.553   0.154   2.211  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.890   0.196   1.801  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.188   0.321   0.449  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.476   0.366   0.005  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.174   0.399  -0.497  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.840   0.357  -0.087  0.00  0.00           C+0
HETATM   41  H   UNK     0      -2.000  -2.927   3.143  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.863  -3.482   1.482  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.315  -2.596   1.991  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.793  -1.159   0.666  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.691  -0.705   1.627  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.485  -1.110  -1.701  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.272  -1.979  -0.372  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.276   0.664  -1.573  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.395   1.371  -0.718  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.413   0.894   2.755  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.817   0.887   2.018  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.956   3.120   1.896  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.258   5.533   1.477  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.504   6.437   0.941  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.460   4.916   0.831  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.176   2.495   1.248  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.635  -1.428  -1.093  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.016   0.426  -0.954  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.370   0.408  -3.202  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.072  -1.068  -3.724  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.268  -2.219  -2.066  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.895  -1.553  -4.254  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.844   1.669   1.926  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.313   1.328   4.159  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.504   1.506   1.343  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.249   1.968   3.749  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.935  -0.454   3.658  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.224   1.313   3.451  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.454  -0.360   0.966  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.337   0.035   3.270  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.676   0.124   2.547  0.00  0.00           H+0
HETATM   72  H   UNK     0     -12.072   0.302   0.770  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.420   0.492  -1.551  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.058   0.418  -0.841  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   28    1   44                                             
CONECT    3    4    2                                                       
CONECT    4   24    3    5   45                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   46   47                                             
CONECT    7   22    8    6   48                                             
CONECT    8    7    9                                                       
CONECT    9   18    8   10   49                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   50   51                                             
CONECT   12   11   17   13                                                  
CONECT   13   12   14   52                                                  
CONECT   14   15   13   53                                                  
CONECT   15   16   14   54                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   12   56                                                  
CONECT   18    9   20   19   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   22   21   59                                             
CONECT   21   20   60                                                       
CONECT   22   20    7   23   61                                             
CONECT   23   22   62                                                       
CONECT   24   26    4   25   63                                             
CONECT   25   24   64                                                       
CONECT   26   28   24   27   65                                             
CONECT   27   26   66                                                       
CONECT   28   26    2   29   67                                             
CONECT   29   30   28                                                       
CONECT   30   32   31   29                                                  
CONECT   31   30                                                            
CONECT   32   30   33   68                                                  
CONECT   33   32   34   69                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   70                                                  
CONECT   36   35   37   71                                                  
CONECT   37   36   39   38                                                  
CONECT   38   37   72                                                       
CONECT   39   37   40   73                                                  
CONECT   40   39   34   74                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
   -2.2290   -2.6591    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.3522    1.7172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1354   -1.5718    1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.4369    1.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4343   -0.1116    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -0.9903   -0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.3662   -1.2471 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3459   -0.3191   -0.1038 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    0.3418   -0.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4146    0.3675    0.7800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    1.1514    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0437    2.6280    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    3.4985    1.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.8644    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760    5.3732    1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4747    4.5183    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3107    3.1526    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.4327   -1.4615 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5835    0.2277   -1.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.5671   -2.7143 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1513   -1.4002   -3.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3223   -1.1816   -3.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.7899    2.3034 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7483    0.6045    3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    1.0838    2.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3923    2.1184    3.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.1846    2.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4232    0.0247    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    0.6968    3.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    1.2287    4.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006    0.7508    2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0988    0.1776    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    0.2477    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5535    0.1542    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8902    0.1961    1.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1881    0.3211    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758    0.3655    0.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1744    0.3994   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8397    0.3568   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -2.9272    3.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8631   -3.4818    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151   -2.5960    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.1586    0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911   -0.7050    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.1102   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2719   -1.9786   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.6639   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948    1.3707   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4129    0.8935    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    0.8870    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    3.1201    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    5.5326    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    6.4373    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    4.9158    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    2.4948    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352   -1.4278   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    0.4264   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3696    0.4079   -3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716   -1.0677   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.2185   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.5532   -4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    1.6694    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    1.3283    4.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038    1.5057    1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489    1.9678    3.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -0.4536    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2244    1.3132    3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -0.3603    0.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3372    0.0353    3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6759    0.1239    2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0715    0.3016    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4204    0.4919   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0582    0.4184   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  2  0
  9 18  1  0
 18 20  1  0
 20 22  1  0
 22  7  1  0
 28 26  1  0
 26 24  1  0
 24  4  1  0
  4  3  1  0
  3  2  1  0
  2 28  1  0
  4  5  1  0
 26 27  1  0
  7  8  1  0
 10 11  1  0
 11 12  1  0
  8  9  1  0
 30 32  1  0
 22 23  1  0
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 20 21  1  0
 32 33  2  0
 18 19  1  0
 33 34  1  0
 34 35  2  0
 14 15  2  0
 35 36  1  0
  6  5  1  0
 36 37  2  0
 17 12  1  0
 37 39  1  0
 12 13  2  0
 39 40  2  0
 40 34  1  0
 13 14  1  0
 37 38  1  0
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  7  6  1  0
  9 10  1  0
  2  1  1  0
 28 29  1  0
 24 25  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 19 58  1  0
  9 49  1  6
 22 61  1  1
 23 62  1  0
 20 59  1  6
 21 60  1  0
 18 57  1  1
  6 46  1  0
  6 47  1  0
  7 48  1  6
 25 64  1  0
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  4 45  1  6
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  6
 24 63  1  6
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 27 66  1  0
 11 50  1  0
 11 51  1  0
 32 68  1  0
 33 69  1  0
 35 70  1  0
 36 71  1  0
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 40 74  1  0
 38 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₄O₁₂

Average Mass

562.5680 Da

Monoisotopic Mass

562.20503 Da

IUPAC Name

(2S,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2S,3R,4S,5R,6R)-6-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(OC([H])([H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C28H34O12/c1-15-26(40-20(30)12-9-16-7-10-18(29)11-8-16)23(33)25(35)27(38-15)37-14-19-21(31)22(32)24(34)28(39-19)36-13-17-5-3-2-4-6-17/h2-12,15,19,21-29,31-35H,13-14H2,1H3/b12-9+/t15-,19+,21+,22-,23-,24+,25+,26-,27+,28+/m0/s1

InChI Key

GTALKGZJYFBKJM-NQPYHCKISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Dracocephalum ruyschiana	JEOL database	Selenge, E., et al, J. Nat. Prod. 76, 186 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.83	ALOGPS
logP	1.44	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	137.71 m³·mol⁻¹	ChemAxon
Polarizability	57.91 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

29418321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71578499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Selenge, E., et al. (2013). Selenge, E., et al, J. Nat. Prod. 76, 186 (2013). J. Nat. Prod..

Showing NP-Card for benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+ (NP0043188)

MOL for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

3D MOL for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

3D SDF for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

3D-SDF for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

PDB for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

3D PDB for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

SMILES for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

INCHI for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

Structure for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)

3D Structure for NP0043188 (benzyl-4-O-trans-p-coumaroyl-alpha-L-rhamnopyranosyl-(1-6)-beta-D-glucopy+)