NP-MRD: Showing NP-Card for 6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate (NP0155226)

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Record Information

Version

2.0

Created at

2022-09-02 12:15:01 UTC

Updated at

2022-09-02 12:15:01 UTC

NP-MRD ID

NP0155226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate

Description

6-Methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate is found in Ipomoea murucoides. 6-Methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]Hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517252D          

 74 79  0  0  0  0            999 V2000
    8.5222    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7426   -0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3662    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1458    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5490    0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4845   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6404   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0167   -1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2372   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694   -2.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1458   -3.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8985   -4.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4953   -4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -6.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039   -6.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244   -6.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -5.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5976   -7.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1567   -7.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9631   -7.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -7.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -8.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468   -8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0813   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -3.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -4.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4308   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749   -1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8717   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -2.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9631    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 54 56  1  0  0  0  0
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 58 59  1  0  0  0  0
 22 60  1  0  0  0  0
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 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 19 63  1  0  0  0  0
 63 64  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 65 73  1  0  0  0  0
 73 74  1  0  0  0  0
  6 74  1  0  0  0  0
M  END

     RDKit          3D

162167  0  0  0  0  0  0  0  0999 V2000
    7.6517    5.3553    1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    4.6322    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    3.6244    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213    2.6336    1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    1.5912    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    0.7065   -0.4984 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4297   -0.2812   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233   -0.4258   -2.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9285   -1.8547   -3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -2.3085   -4.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481   -3.7562   -3.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9476   -3.9327   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1959   -2.0847    0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2845   -2.2998    1.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004151517252D          

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    5.8717   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0276   -2.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631    0.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  0  0  0  0
 40 52  1  0  0  0  0
 24 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 22 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 19 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 65 73  1  0  0  0  0
 73 74  1  0  0  0  0
  6 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)CC)C(C)OC2OC2C(O)C(O)C(C)OC2O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)69-43-39(61)40(27(7)66-50(43)73-42-36(58)33(55)26(6)65-49(42)68-29)71-51-45(70-46(62)23(3)10-2)44(74-48-38(60)35(57)32(54)25(5)64-48)41(28(8)67-51)72-47-37(59)34(56)31(53)24(4)63-47/h23-29,31-45,47-51,53-61H,9-22H2,1-8H3

> <INCHI_KEY>
JFUPYRTZBHJNLX-UHFFFAOYSA-N

> <FORMULA>
C51H88O23

> <MOLECULAR_WEIGHT>
1069.242

> <EXACT_MASS>
1068.571639094

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
114.25758526474961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
4.0439231809999985

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.30517537998809

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.849854228236284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
326.97

> <JCHEM_REFRACTIVITY>
252.56280000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      15.908   6.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.199   5.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.035   4.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.326   2.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.162   1.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.453  -0.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.617   0.980   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.072   0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.236   1.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.691   0.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.982  -0.532   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.438  -1.036   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.729  -2.548   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.565  -3.556   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.109  -3.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.945  -4.060   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.236  -5.573   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.490  -3.556   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.326  -4.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.617  -6.077   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.072  -6.581   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.453  -7.085   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.744  -8.597   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.580  -9.605   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.125  -9.101   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.960 -10.109   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.505  -9.605   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.251 -11.622   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.087 -12.630   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.632 -12.126   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.341 -10.613   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.886 -10.109   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -8.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.722 -11.118   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.267 -10.613   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.013 -12.630   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.849 -13.638   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.468 -13.134   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.759 -14.646   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      12.707 -12.126   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.998 -13.638   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.834 -14.646   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.378 -14.142   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.214 -15.150   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.741 -15.598   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.505 -16.662   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       8.341 -17.671   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.960 -17.167   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.251 -18.679   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.125 -16.158   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.580 -16.662   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.871 -11.118   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.326 -11.622   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.617 -13.134   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.453 -14.142   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      17.072 -13.638   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.236 -12.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.363 -15.150   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.818 -15.654   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.998  -6.581   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.834  -7.589   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      12.707  -5.069   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.871  -4.060   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.580  -2.548   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      12.125  -2.044   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.960  -3.052   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.251  -4.564   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       9.505  -2.548   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       8.341  -3.556   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       9.214  -1.036   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.759  -0.532   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      10.378  -0.028   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      11.834  -0.532   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.998   0.476   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   74                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   63                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   60                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   52                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38                                                            
CONECT   40   28   41   52                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52   40   24   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
CONECT   60   22   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   19   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   65   74                                                  
CONECT   74   73    6                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  158    0
END

View in JSmol

Synonyms

Value	Source
6-Methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0,]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoic acid	Generator
6-Methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₅₁H₈₈O₂₃

Average Mass

1069.2420 Da

Monoisotopic Mass

1068.57164 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C3OC(=O)C(C)CC)C(C)OC2OC2C(O)C(O)C(C)OC2O1

InChI Identifier

InChI=1S/C51H88O23/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-30(52)69-43-39(61)40(27(7)66-50(43)73-42-36(58)33(55)26(6)65-49(42)68-29)71-51-45(70-46(62)23(3)10-2)44(74-48-38(60)35(57)32(54)25(5)64-48)41(28(8)67-51)72-47-37(59)34(56)31(53)24(4)63-47/h23-29,31-45,47-51,53-61H,9-22H2,1-8H3

InChI Key

JFUPYRTZBHJNLX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea murucoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2	ALOGPS
logP	4.04	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	326.97 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	252.56 m³·mol⁻¹	ChemAxon
Polarizability	114.26 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72987969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate (NP0155226)

MOL for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

3D MOL for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

3D SDF for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

3D-SDF for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

PDB for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

3D PDB for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

SMILES for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

INCHI for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

Structure for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)

3D Structure for NP0155226 (6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl 2-methylbutanoate)