NP-MRD: Showing NP-Card for 5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate (NP0143742)

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Record Information

Version

1.0

Created at

2022-09-01 22:34:36 UTC

Updated at

2022-09-01 22:34:36 UTC

NP-MRD ID

NP0143742

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

Description

5-{[3,4-Dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate 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. 5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate is found in Ipomoea leptophylla. It was first documented in 1994 (PMID: 36044657). Based on a literature review a significant number of articles have been published on 5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate (PMID: 36045005) (PMID: 36045004) (PMID: 36045003) (PMID: 36045002).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022200342D          

 86 91  0  0  0  0            999 V2000
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M  END


  Mrv1652309022200342D          

 86 91  0  0  0  0            999 V2000
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    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   -7.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 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
 27 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
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 24 53  1  0  0  0  0
 53 54  1  0  0  0  0
 16 55  1  0  0  0  0
 55 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
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 64 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 60 72  1  0  0  0  0
 72 73  1  0  0  0  0
 58 74  1  0  0  0  0
 15 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 78 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  0  0  0  0
 76 85  1  0  0  0  0
 85 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143742

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-27-31-41(65)82-56-55(86-58-47(71)44(68)43(67)38(32-62)79-58)52(84-57-48(72)46(70)50(34(5)75-57)80-39(63)10-3)36(7)77-61(56)83-51-35(6)76-60-54(49(51)73)81-40(64)30-26-23-20-17-18-21-25-29-37(28-24-12-9-2)78-59-53(85-60)45(69)42(66)33(4)74-59/h33-38,42-62,66-73H,8-32H2,1-7H3

> <INCHI_KEY>
HGJXGENDCMQEPX-UHFFFAOYSA-N

> <FORMULA>
C61H106O25

> <MOLECULAR_WEIGHT>
1239.494

> <EXACT_MASS>
1238.702318913

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
136.8104856063062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
7.152237513333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.295912585321991

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841793886001547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612479405917793

> <JCHEM_POLAR_SURFACE_AREA>
353.27000000000004

> <JCHEM_REFRACTIVITY>
300.1184

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-6-methyl-2-({7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.339 -21.560   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.006 -23.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.007 -23.870   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.341 -26.180   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      32.008 -27.720   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.008 -29.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -31.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -33.880   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.006 -27.720   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      26.674 -27.720   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      33.342 -25.410   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      32.008 -21.560   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      26.674 -16.940   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      29.341 -13.860   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      30.675 -11.550   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      24.714 -13.223   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      21.339 -12.320   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      18.672 -16.940   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                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   74                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   53                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   22   46                                                  
CONECT   46   45   18   47                                                  
CONECT   47   46                                                            
CONECT   48   25   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   24   54                                                  
CONECT   54   53                                                            
CONECT   55   16   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   74                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   72                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68                                                            
CONECT   70   64   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   60   73                                                  
CONECT   73   72                                                            
CONECT   74   58   15   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   85                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   76   86                                                  
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

View in JSmol

Synonyms

Value	Source
5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoic acid	Generator

Chemical Formula

C₆₁H₁₀₆O₂₅

Average Mass

1239.4940 Da

Monoisotopic Mass

1238.70232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC3C2O)OC(C)C(OC2OC(C)C(OC(=O)CC)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C61H106O25/c1-8-11-13-14-15-16-19-22-27-31-41(65)82-56-55(86-58-47(71)44(68)43(67)38(32-62)79-58)52(84-57-48(72)46(70)50(34(5)75-57)80-39(63)10-3)36(7)77-61(56)83-51-35(6)76-60-54(49(51)73)81-40(64)30-26-23-20-17-18-21-25-29-37(28-24-12-9-2)78-59-53(85-60)45(69)42(66)33(4)74-59/h33-38,42-62,66-73H,8-32H2,1-7H3

InChI Key

HGJXGENDCMQEPX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea leptophylla	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
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.39	ALOGPS
logS	-3.9	ALOGPS

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

72973889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Levonorgestrel (Plan B One-Step(R)). 1994. [PubMed:36044657 ]
Keenan RA, Rogers RN, Winn CB: Carbon Dioxide, Oxygen, and Ammonia Levels in Mouse and Rat Disposable IVC Removed from Mechanical Ventilation. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):432-440. doi: 10.30802/AALAS-JAALAS-22-000028. Epub 2022 Aug 31. [PubMed:36045005 ]
Bailey KT, Jantre SR, Lawrence FR, Hankenson FC, Del Valle JM: Evaluation of Active Warming and Surgical Draping for Perioperative Thermal Support in Laboratory Mice. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):482-494. doi: 10.30802/AALAS-JAALAS-21-000036. Epub 2022 Aug 31. [PubMed:36045004 ]
McGugin RW, Sunday MA, Gauthier I: The neural correlates of domain-general visual ability. Cereb Cortex. 2022 Aug 31. pii: 6679448. doi: 10.1093/cercor/bhac342. [PubMed:36045003 ]
Bailey KM, Giordano BL, Kaas AL, Smith FW: Decoding sounds depicting hand-object interactions in primary somatosensory cortex. Cereb Cortex. 2022 Aug 31. pii: 6679450. doi: 10.1093/cercor/bhac296. [PubMed:36045002 ]
LOTUS database [Link]

Showing NP-Card for 5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate (NP0143742)

MOL for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

3D MOL for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

3D SDF for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

3D-SDF for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

PDB for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

3D PDB for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

SMILES for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

INCHI for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

Structure for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)

3D Structure for NP0143742 (5-{[3,4-dihydroxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl dodecanoate)