NP-MRD: Showing NP-Card for robustaside F (NP0035779)

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Record Information

Version

2.0

Created at

2021-06-20 19:07:49 UTC

Updated at

2021-06-30 00:06:59 UTC

NP-MRD ID

NP0035779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

robustaside F

Provided By

JEOL Database JEOL Logo

Description

Robustaside F belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Robustaside F is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. robustaside F is found in Grevillea. It was first documented in 2011 (PMID: 21155593). Based on a literature review very few articles have been published on robustaside F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121073D          

 77 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    4.8705    1.1078   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    3.3813   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.8846   -5.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0
 37 34  1  0
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 11 12  2  0
 34 33  2  0
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 15 14  1  0
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 17 57  1  6
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 23 60  1  0
  7 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652306202121073D          

 77 80  0  0  0  0            999 V2000
   -4.7741   -1.8450   -4.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.2861   -4.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.3774   -5.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0713   -5.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.7554   -6.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.2828   -6.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    1.1715   -6.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.0301   -5.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.6644   -5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.3846   -5.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.2773   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.7937   -4.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.6474   -3.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.3423   -2.7850 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2430    0.6224   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9071   -0.6159   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -0.4398    0.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6177   -1.7143    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -2.2962    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -3.0977    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.7229    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -3.5526   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.1685   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.7794   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.1598   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.4473    1.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5122    0.8021    2.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.0293    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.9713    3.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    0.3569    3.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    1.1882    3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.9151    2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.2113    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.8732   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0602   -1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    1.5890   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    3.2598   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    3.9795    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    3.3064    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    4.0056    3.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.7724    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7034    2.5702    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.5495   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2443    2.8131   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.8514   -5.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -1.5864   -5.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8327   -1.0072   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0565    0.0558   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -3.2263    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -4.3380    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.9633   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.6487   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.5829   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.0438    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.1329    4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    1.3788    4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    0.1303    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.0249   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.7568   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.3171   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    3.8069   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.0588    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    4.9546    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    2.3792    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.6205    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.1078   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    3.3813   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.8846   -5.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  2  0  0  0  0
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 30 28  1  0  0  0  0
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 17 26  1  0  0  0  0
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 38 37  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
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 32 39  2  0  0  0  0
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  9 52  1  0  0  0  0
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 17 57  1  6  0  0  0
 43 75  1  1  0  0  0
 44 76  1  0  0  0  0
 41 73  1  6  0  0  0
 42 74  1  0  0  0  0
 26 63  1  1  0  0  0
 14 54  1  0  0  0  0
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 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 23 60  1  0  0  0  0
  7 51  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C(OC([H])([H])[H])=C([H])C([H])=C3O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C(\[H])=C(\[H])C2=C(O[H])C([H])=C([H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/b13-3-,14-4-/t26-,29-,30+,31-,32-/m1/s1

> <INCHI_KEY>
VZMAYTGBKKDAOI-KNPJAZBNSA-N

> <FORMULA>
C32H32O13

> <MOLECULAR_WEIGHT>
624.595

> <EXACT_MASS>
624.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
60.31031067323211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.243355340666665

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.711979167094094

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.22901569641456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498400942438023

> <JCHEM_POLAR_SURFACE_AREA>
190.67

> <JCHEM_REFRACTIVITY>
158.1878

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -4.7741   -1.8450   -4.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.2861   -4.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4288    1.1715   -6.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.0301   -5.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8874   -3.5526   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.1685   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.7794   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7034    2.5702    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.5495   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2443    2.8131   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.8514   -5.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -1.5864   -5.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.6746   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.0072   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    0.3372   -5.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    1.7753   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.1463   -5.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -2.5309   -6.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.0260   -5.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2560   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.0726   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0818   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    0.0558   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -3.2263    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -4.3380    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.9633   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.6487   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.5829   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.0438    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.1329    4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    1.3788    4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    0.1303    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.0249   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.7568   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.3171   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    3.8069   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.0588    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    4.9546    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    2.3792    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.6205    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.1078   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    3.3813   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.8846   -5.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  2  0
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 34 33  2  0
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 33 32  1  0
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  3  4  2  0
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 18 19  1  0
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 19 20  2  0
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 20 21  1  0
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 21 22  2  0
  6  8  1  0
 22 24  1  0
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 32 31  1  0
 22 23  1  0
 14 13  1  0
  8  9  1  0
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 32 39  2  0
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 31 65  1  0
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  4 49  1  0
  5 50  1  0
 45 77  1  0
  9 52  1  0
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 17 57  1  6
 43 75  1  1
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 26 63  1  1
 14 54  1  0
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 21 59  1  0
 24 61  1  0
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  7 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  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      -4.774  -1.845  -4.526  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.430  -2.286  -4.686  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.542  -1.377  -5.196  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.835  -0.071  -5.583  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.818   0.755  -6.066  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.510   0.283  -6.148  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.429   1.172  -6.589  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.192  -1.030  -5.787  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.123  -1.664  -5.963  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.301  -1.385  -5.386  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.592  -0.277  -4.456  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.007   0.794  -4.441  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.641  -0.647  -3.690  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.171   0.342  -2.785  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.243   0.622  -1.594  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.907  -0.616  -0.953  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.954  -0.440   0.103  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.618  -1.714   0.662  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.478  -2.296   0.182  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.216  -3.098   1.091  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.405  -3.723   0.713  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.887  -3.553  -0.578  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.056  -4.168  -0.916  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.191  -2.779  -1.500  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.003  -2.160  -1.124  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.538   0.447   1.225  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.512   0.802   2.182  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.300  -0.029   3.221  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.005  -0.971   3.546  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.098   0.357   3.996  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.903   1.188   3.658  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.052   1.915   2.391  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.312   1.211   1.208  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.360   1.873  -0.022  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.547   1.060  -1.104  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.161   1.589  -2.368  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.218   3.260  -0.066  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.001   3.979   1.113  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.912   3.306   2.332  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.673   4.006   3.483  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.005   1.772   0.616  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.703   2.570   1.588  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.928   1.550  -0.583  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.244   2.813  -1.170  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.230  -1.851  -5.320  0.00  0.00           C+0
HETATM   46  H   UNK     0      -5.223  -1.586  -5.490  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.349  -2.675  -4.103  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.833  -1.007  -3.823  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.838   0.337  -5.522  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.042   1.775  -6.368  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.149   1.146  -5.923  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.089  -2.531  -6.625  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.152  -2.026  -5.600  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.405   1.256  -3.344  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.119  -0.073  -2.424  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.321   1.082  -1.968  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.056   0.056  -0.289  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.167  -3.226   2.100  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.950  -4.338   1.423  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.249  -3.963  -1.846  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.560  -2.649  -2.511  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.546  -1.583  -1.866  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.376  -0.044   1.735  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.059  -0.133   4.966  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.697   1.379   4.376  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.439   0.130   1.231  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.156   2.025  -2.335  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.134   0.757  -3.074  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.896   2.317  -2.724  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.281   3.807  -1.001  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.894   5.059   1.059  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.651   4.955   3.279  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.142   2.379   0.311  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.117   2.620   2.368  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.870   1.108  -0.234  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.517   3.381  -0.420  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.023  -2.885  -5.046  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    4   45    2                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    8    7                                                  
CONECT    7    6   51                                                       
CONECT    8    6   45    9                                                  
CONECT    9    8   10   52                                                  
CONECT   10   11    9   53                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   54   55                                             
CONECT   15   43   16   14   56                                             
CONECT   16   15   17                                                       
CONECT   17   26   16   18   57                                             
CONECT   18   19   17                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   58                                                  
CONECT   21   20   22   59                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   60                                                       
CONECT   24   22   25   61                                                  
CONECT   25   24   19   62                                                  
CONECT   26   17   41   27   63                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31   28   64                                                  
CONECT   31   30   32   65                                                  
CONECT   32   33   31   39                                                  
CONECT   33   34   32   66                                                  
CONECT   34   37   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   67   68   69                                             
CONECT   37   34   38   70                                                  
CONECT   38   39   37   71                                                  
CONECT   39   38   40   32                                                  
CONECT   40   39   72                                                       
CONECT   41   26   43   42   73                                             
CONECT   42   41   74                                                       
CONECT   43   41   15   44   75                                             
CONECT   44   43   76                                                       
CONECT   45    3    8   77                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -4.7741   -1.8450   -4.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -2.2861   -4.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423   -1.3774   -5.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0713   -5.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    0.7554   -6.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.2828   -6.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    1.1715   -6.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -1.0301   -5.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.6644   -5.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.3846   -5.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.2773   -4.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.7937   -4.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408   -0.6474   -3.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    0.3423   -2.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.6224   -1.5936 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9071   -0.6159   -0.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6177   -1.7143    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -2.2962    0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -3.0977    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -3.7229    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874   -3.5526   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -4.1685   -0.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -2.7794   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.1598   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.4473    1.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5122    0.8021    2.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -0.0293    3.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049   -0.9713    3.5457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    0.3569    3.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030    1.1882    3.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.9151    2.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3123    1.2113    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.8732   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0602   -1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605    1.5890   -2.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2180    3.2598   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008    3.9795    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    3.3064    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727    4.0056    3.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    1.7724    0.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7034    2.5702    1.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    1.5495   -0.5826 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2443    2.8131   -1.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302   -1.8514   -5.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225   -1.5864   -5.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487   -2.6746   -4.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.0072   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8382    0.3372   -5.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    1.7753   -6.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488    1.1463   -5.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895   -2.5309   -6.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -2.0260   -5.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    1.2560   -3.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1192   -0.0726   -2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.0818   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565    0.0558   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -3.2263    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503   -4.3380    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.9633   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -2.6487   -2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -1.5829   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.0438    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.1329    4.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    1.3788    4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    0.1303    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    2.0249   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    0.7568   -3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    2.3171   -2.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    3.8069   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    5.0588    1.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    4.9546    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    2.3792    0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    2.6205    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    1.1078   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    3.3813   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -2.8846   -5.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  2  0
 10 11  1  0
 37 34  1  0
 11 13  1  0
 30 28  1  0
 11 12  2  0
 34 33  2  0
 28 27  1  0
 33 32  1  0
 28 29  2  0
  3  4  2  0
 34 35  1  0
 39 38  1  0
 35 36  1  0
 39 40  1  0
 17 26  1  0
 26 41  1  0
 41 43  1  0
 43 15  1  0
 15 16  1  0
 16 17  1  0
 43 44  1  0
 41 42  1  0
 26 27  1  0
 38 37  2  0
 18 19  1  0
  3 45  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  6  8  1  0
 22 24  1  0
  8 45  2  0
 24 25  2  0
 25 19  1  0
 32 31  1  0
 22 23  1  0
 14 13  1  0
  8  9  1  0
  6  7  1  0
 32 39  2  0
  3  2  1  0
  9 10  2  0
  2  1  1  0
 15 14  1  0
 17 18  1  0
 33 66  1  0
 38 71  1  0
 37 70  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 40 72  1  0
 31 65  1  0
 30 64  1  0
  4 49  1  0
  5 50  1  0
 45 77  1  0
  9 52  1  0
 10 53  1  0
 17 57  1  6
 43 75  1  1
 44 76  1  0
 41 73  1  6
 42 74  1  0
 26 63  1  1
 14 54  1  0
 14 55  1  0
 15 56  1  6
 20 58  1  0
 21 59  1  0
 24 61  1  0
 25 62  1  0
 23 60  1  0
  7 51  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₂O₁₃

Average Mass

624.5950 Da

Monoisotopic Mass

624.18429 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-{[(2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy}-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2Z)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(\[H])C3=C([H])C(OC([H])([H])[H])=C([H])C([H])=C3O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])OC(=O)C(\[H])=C(\[H])C2=C(O[H])C([H])=C([H])C(OC([H])([H])[H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C32H32O13/c1-40-22-9-11-24(34)18(15-22)3-13-27(36)42-17-26-29(38)30(39)31(32(44-26)43-21-7-5-20(33)6-8-21)45-28(37)14-4-19-16-23(41-2)10-12-25(19)35/h3-16,26,29-35,38-39H,17H2,1-2H3/b13-3-,14-4-/t26-,29-,30+,31-,32-/m1/s1

InChI Key

VZMAYTGBKKDAOI-KNPJAZBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, 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
Grevillea	JEOL database	Ovenden, S. B., et al, J. Nat. Prod. 74, 74 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Hydroxycinnamic acid
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Methoxyphenol
4-alkoxyphenol
Phenol ether
Methoxybenzene
Styrene
Anisole
Phenoxy compound
Fatty acid ester
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
1,2-diol
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Carboxylic acid derivative
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:70144 )
beta-D-glucoside (CHEBI:70144 )
monosaccharide derivative (CHEBI:70144 )
polyphenol (CHEBI:70144 )
enoate ester (CHEBI:70144 )

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	4	ALOGPS
logP	4.24	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.23	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	158.19 m³·mol⁻¹	ChemAxon
Polarizability	60.31 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

26384353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70144

Good Scents ID

Not Available

References

General References

Ovenden SP, Cobbe M, Kissell R, Birrell GW, Chavchich M, Edstein MD: Phenolic glycosides with antimalarial activity from Grevillea "Poorinda Queen". J Nat Prod. 2011 Jan 28;74(1):74-8. doi: 10.1021/np100737q. Epub 2010 Dec 14. [PubMed:21155593 ]
Ovenden, S. B., et al. (2011). Ovenden, S. B., et al, J. Nat. Prod. 74, 74 (2011). J. Nat. Prod..

Showing NP-Card for robustaside F (NP0035779)

MOL for NP0035779 (robustaside F)

3D MOL for NP0035779 (robustaside F)

3D SDF for NP0035779 (robustaside F)

3D-SDF for NP0035779 (robustaside F)

PDB for NP0035779 (robustaside F)

3D PDB for NP0035779 (robustaside F)

SMILES for NP0035779 (robustaside F)

INCHI for NP0035779 (robustaside F)

Structure for NP0035779 (robustaside F)

3D Structure for NP0035779 (robustaside F)