NP-MRD: Showing NP-Card for 1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+ (NP0030791)

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Record Information

Version

2.0

Created at

2021-06-19 22:03:23 UTC

Updated at

2021-06-29 23:58:59 UTC

NP-MRD ID

NP0030791

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+

Provided By

JEOL Database JEOL Logo

Description

1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+ is found in Vernonia guineensis. 1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+ was first documented in 2003 (Tchinda, A. T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100033D          

115116  0  0  0  0            999 V2000
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    0.8137   -6.1632    1.8914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6720   -7.0603    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -5.2773    1.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7620   -4.1761    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -3.6214    2.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9538   -3.8420    1.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726   -2.7844    1.9124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0755   -1.4117    1.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4409   -1.0948    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.1483   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4765    0.1262   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.5503   -1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4233   -2.5794   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -3.9056   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -4.5314   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1808   -5.3933   -3.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1228   -4.5502   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.7723   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.2985   -1.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2406    0.8552   -0.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    1.3235    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    1.7673    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.8145    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.2026    3.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8986    3.7097    3.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1874    4.1937    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    4.5302    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.2980   -2.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9435    2.3105   -1.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.3527   -2.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7613    1.0103   -2.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    1.5989   -4.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.5824   -4.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347    2.2852   -4.5924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0980    2.4741   -6.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.4286   -6.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    1.1380   -6.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.3147    0.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2994    3.1602   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    2.6777   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6088    5.6403   -1.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9149    6.9714   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    5.6908   -2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6800   -2.9757    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -2.8480    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4756    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.2936   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.8302   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202100033D          

115116  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0030791

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H62O16/c1-19(2)11-26(38)46-16-24-31(43)33(45)34(50-29(41)14-22(7)8)36(49-24)53-37(18-48-28(40)13-21(5)6)35(51-30(42)15-23(9)10)32(44)25(52-37)17-47-27(39)12-20(3)4/h19-25,31-36,43-45H,11-18H2,1-10H3/t24-,25-,31-,32+,33+,34-,35+,36-,37+/m1/s1

> <INCHI_KEY>
WMYFBCLMNPGYLT-HFMHYVDVSA-N

> <FORMULA>
C37H62O16

> <MOLECULAR_WEIGHT>
762.887

> <EXACT_MASS>
762.403785916

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
80.27367874082358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3-methylbutanoyl)oxy]-6-{[(3-methylbutanoyl)oxy]methyl}oxan-2-yl]oxy}-3-hydroxy-4-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl]methyl 3-methylbutanoate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
4.837410129666663

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.108286458855186

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.501506871029342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64980978744079

> <JCHEM_POLAR_SURFACE_AREA>
219.87999999999997

> <JCHEM_REFRACTIVITY>
183.41410000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3-methylbutanoyl)oxy]-6-{[(3-methylbutanoyl)oxy]methyl}oxan-2-yl]oxy}-3-hydroxy-4-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl]methyl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
   -0.0022   -7.0208    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -6.1632    1.8914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6720   -7.0603    0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947   -5.2773    1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -4.1761    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6726   -2.7844    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -1.4117    1.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4409   -1.0948    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    0.1483   -0.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4765    0.1262   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -0.5503   -1.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3935   -1.9291   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -2.5794   -2.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -3.9056   -2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -4.5314   -2.2435 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1808   -5.3933   -3.0391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9896   -6.2156   -4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -4.5502   -2.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.7723   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    0.2985   -1.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2406    0.8552   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068    1.3235    0.9404 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    1.7673    2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299    1.8145    2.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    2.2026    3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1874    4.1937    1.8958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    4.5302    3.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.2980   -2.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0980    2.4741   -6.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2592    3.4286   -6.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    1.1380   -6.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4165    1.3147    0.6191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7999    2.5670    0.2446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.1602   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    2.6777   -1.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    4.4822   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088    5.6403   -1.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9149    6.9714   -0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    5.6908   -2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798    1.0476    2.0895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6925    2.0412    2.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.3339    2.5219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1646   -0.5633    3.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944   -7.6787    2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -7.6495    3.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4885   -5.5297    2.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -7.6912    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003   -6.4588    0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0511   -7.7152    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -5.8936    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -4.7887    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -2.9757    2.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -2.8480    1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4756    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557    0.2936   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.8302   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -2.5490   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801   -5.1124   -4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -3.7329   -4.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495   -6.0901   -2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3323   -6.8567   -4.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8625   -5.1850   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8466   -0.2518   -3.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3790    3.5857   -7.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    3.0353   -5.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    0.6487   -6.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.2867   -7.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4983    0.4521   -6.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    1.4054    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    4.6820   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732    4.3780   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5147    6.9818    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181    7.8063   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190    6.5341   -2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894    4.7811   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4547    5.8099   -3.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.1401    2.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.6887    3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779   -0.3210    2.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -0.9425    3.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50112  1  6
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 42102  1  1
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  8 64  1  0
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 21 76  1  0
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  4 62  1  0
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  3 59  1  0
  3 60  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      -0.002  -7.021   2.861  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.814  -6.163   1.891  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.672  -7.060   0.998  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.095  -5.277   1.027  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.762  -4.176   1.818  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.286  -3.621   2.801  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.954  -3.842   1.247  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.673  -2.784   1.912  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.075  -1.412   1.559  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.441  -1.095   0.204  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.904   0.148  -0.257  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.477   0.126  -0.228  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.197  -0.550  -1.302  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.394  -1.929  -1.666  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.423  -2.579  -2.659  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.170  -3.906  -2.819  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.709  -4.531  -2.244  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.159  -4.520  -3.777  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.181  -5.393  -3.039  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.990  -6.216  -4.043  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.123  -4.550  -2.176  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.546  -0.772  -0.798  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.398   0.299  -1.279  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.241   0.855  -0.133  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.407   1.323   0.940  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.109   1.767   2.020  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.330   1.815   2.094  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.177   2.203   3.124  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.899   3.710   3.158  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.187   4.194   1.896  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.163   4.530   3.411  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.498   1.298  -2.014  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.944   2.311  -1.173  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.420   0.353  -2.534  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.761   1.010  -2.994  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.642   1.599  -4.218  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.375   1.582  -4.898  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.935   2.285  -4.592  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.098   2.474  -6.107  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.259   3.429  -6.392  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.338   1.138  -6.814  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.417   1.315   0.619  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.800   2.567   0.245  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.299   3.160  -0.871  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.174   2.678  -1.577  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.611   4.482  -1.123  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.609   5.640  -1.266  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.915   6.971  -0.968  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.225   5.691  -2.667  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.080   1.048   2.090  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.692   2.041   2.930  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.581  -0.334   2.522  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.165  -0.563   3.874  0.00  0.00           O+0
HETATM   54  H   UNK     0      -0.694  -7.679   2.325  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.657  -7.649   3.470  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.588  -6.399   3.545  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.488  -5.530   2.481  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.334  -7.691   1.600  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.300  -6.459   0.333  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.051  -7.715   0.377  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.863  -5.894   0.546  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.492  -4.789   0.241  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.680  -2.976   2.992  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.708  -2.848   1.561  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.983  -1.476   1.615  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.256   0.294  -1.281  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.406  -1.830  -2.070  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.422  -2.549  -0.764  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.580  -5.112  -4.496  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.656  -3.733  -4.357  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.650  -6.090  -2.378  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.548  -5.569  -4.729  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.332  -6.857  -4.640  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.707  -6.863  -3.527  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.862  -5.185  -1.676  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.573  -4.013  -1.396  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.663  -3.813  -2.780  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.071  -0.168  -2.010  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.868   1.677  -0.497  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.877   0.051   0.255  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.238   1.643   3.034  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.620   1.876   4.073  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.221   3.889   4.003  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.894   5.244   1.997  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.280   3.610   1.718  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.827   4.112   1.012  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.912   5.586   3.559  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.861   4.472   2.569  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.681   4.182   4.311  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.034   1.814  -2.815  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.651   1.873  -0.346  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.847  -0.252  -3.347  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.776   1.700  -4.202  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.929   3.259  -4.092  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.185   2.921  -6.521  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.081   4.406  -5.931  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.379   3.586  -7.469  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.203   3.035  -5.999  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.245   0.649  -6.442  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.454   1.287  -7.893  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.498   0.452  -6.665  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.508   1.405   0.536  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.943   4.682  -0.277  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.973   4.378  -2.008  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.421   5.511  -0.540  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.085   7.151  -1.660  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.515   6.982   0.052  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.618   7.806  -1.056  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.919   6.534  -2.753  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.789   4.781  -2.891  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.455   5.810  -3.436  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.002   1.140   2.263  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.640   1.689   3.841  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.678  -0.321   2.531  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.264  -0.943   3.869  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4    1    3   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    5    2   61   62                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    7    9   63   64                                             
CONECT    9   52   10    8   65                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   42   66                                             
CONECT   12   13   11                                                       
CONECT   13   22   34   14   12                                             
CONECT   14   15   13   67   68                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   69   70                                             
CONECT   19   18   20   21   71                                             
CONECT   20   19   72   73   74                                             
CONECT   21   19   75   76   77                                             
CONECT   22   23   13                                                       
CONECT   23   32   22   24   78                                             
CONECT   24   23   25   79   80                                             
CONECT   25   24   26                                                       
CONECT   26   27   25   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   81   82                                             
CONECT   29   31   28   30   83                                             
CONECT   30   29   84   85   86                                             
CONECT   31   29   87   88   89                                             
CONECT   32   34   23   33   90                                             
CONECT   33   32   91                                                       
CONECT   34   32   13   35   92                                             
CONECT   35   36   34                                                       
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39   93   94                                             
CONECT   39   38   40   41   95                                             
CONECT   40   39   96   97   98                                             
CONECT   41   39   99  100  101                                             
CONECT   42   43   11   50  102                                             
CONECT   43   42   44                                                       
CONECT   44   43   46   45                                                  
CONECT   45   44                                                            
CONECT   46   44   47  103  104                                             
CONECT   47   46   48   49  105                                             
CONECT   48   47  106  107  108                                             
CONECT   49   47  109  110  111                                             
CONECT   50   51   52   42  112                                             
CONECT   51   50  113                                                       
CONECT   52    9   53   50  114                                             
CONECT   53   52  115                                                       
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  232    0
END

RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
   -0.0022   -7.0208    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₂O₁₆

Average Mass

762.8870 Da

Monoisotopic Mass

762.40379 Da

IUPAC Name

[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3-methylbutanoyl)oxy]-6-{[(3-methylbutanoyl)oxy]methyl}oxan-2-yl]oxy}-3-hydroxy-4-[(3-methylbutanoyl)oxy]-5-{[(3-methylbutanoyl)oxy]methyl}oxolan-2-yl]methyl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H62O16/c1-19(2)11-26(38)46-16-24-31(43)33(45)34(50-29(41)14-22(7)8)36(49-24)53-37(18-48-28(40)13-21(5)6)35(51-30(42)15-23(9)10)32(44)25(52-37)17-47-27(39)12-20(3)4/h19-25,31-36,43-45H,11-18H2,1-10H3/t24-,25-,31-,32+,33+,34-,35+,36-,37+/m1/s1

InChI Key

WMYFBCLMNPGYLT-HFMHYVDVSA-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
Vernonia guineensis	JEOL database	Tchinda, A. T., et al., Phytochemistry 63, 841 (2003)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	4.84	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	219.88 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	183.41 m³·mol⁻¹	ChemAxon
Polarizability	80.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tchinda, A. T., et al. (2003). Tchinda, A. T., et al., Phytochemistry 63, 841 (2003). Phytochem..

Showing NP-Card for 1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+ (NP0030791)

MOL for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

3D MOL for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

3D SDF for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

3D-SDF for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

PDB for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

3D PDB for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

SMILES for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

INCHI for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

Structure for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)

3D Structure for NP0030791 (1',2,3',6,6'-pentakis-O-(3-methylbutanoyl)-beta-D-fructofuranosyl alpha-D+)