NP-MRD: Showing NP-Card for bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (NP0288798)

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Record Information

Version

2.0

Created at

2022-09-09 18:40:16 UTC

Updated at

2022-09-09 18:40:16 UTC

NP-MRD ID

NP0288798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Description

Bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is found in Crocus sativus and Gardenia jasminoides. Bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241510142D          

 68 71  0  0  0  0            999 V2000
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    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
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -9.0750    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
  -10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -5.3625    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
  -15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.0125    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
   -8.5737    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 20 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
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 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39  2  1  4  0  0  0
 39 40  2  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  0  0  0  0
 49 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 47 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

132135  0  0  0  0  0  0  0  0999 V2000
   -3.9174   -0.1942   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249    1.0465   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    2.3363   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    2.7768   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    2.0671   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675    2.6688   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3104    4.0871   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5441    2.0170   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6278    2.5974   -0.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6146    0.7554    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8883    0.1251    0.4680 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8709   -1.1260   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8109    0.9668   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -0.1809   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3531   -0.0749    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6813   -3.1085    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2846   -5.4239    1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074   -3.2161    0.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7979   -3.2158    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3291    1.5482    0.3866 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.9571    3.0820    1.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2168    3.3257   -2.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3966    1.3705   -0.6953 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3836    0.5378   -0.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4530   -2.8577   -3.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5492   -0.2658   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729    3.1521   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    3.8778   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470    1.0489   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441    4.3036   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1368    4.7781   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241510142D          

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M  END
> <DATABASE_ID>
NP0288798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8?,19-9+,20-10?,21-13+,22-14?

> <INCHI_KEY>
SEBIKDIMAPSUBY-JAUCNNNOSA-N

> <FORMULA>
C44H64O24

> <MOLECULAR_WEIGHT>
976.972

> <EXACT_MASS>
976.378752941

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
100.05709551614048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-3.210937580666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.088030392139236

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.668685014311508

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494

> <JCHEM_POLAR_SURFACE_AREA>
391.20000000000005

> <JCHEM_REFRACTIVITY>
233.48580000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0     -18.672   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.006   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.340   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -28.007  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -26.674  -7.700   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -21.339 -16.940   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -20.005 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -30.675 -10.010   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -30.675  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -20.005   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -18.672   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -18.672  10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.338  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -18.672  13.860   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -16.004  13.860   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -17.338  16.170   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -18.672  20.020   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -20.005  20.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -21.339  20.020   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -22.673  20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -24.006  20.020   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -25.340  20.790   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -22.673  22.330   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -24.006  23.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -21.339  23.100   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -21.339  24.640   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -20.005  22.330   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -18.672  23.100   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -16.004  20.020   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -14.670  17.710   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -13.337  18.480   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -13.337  15.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   33                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   19   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38                                                  
CONECT   38   37                                                            
CONECT   39    2   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   67                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
CONECT   63   49   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   47   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

View in JSmol

Synonyms

Value	Source
Bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	Generator

Chemical Formula

C₄₄H₆₄O₂₄

Average Mass

976.9720 Da

Monoisotopic Mass

976.37875 Da

IUPAC Name

bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8?,19-9+,20-10?,21-13+,22-14?

InChI Key

SEBIKDIMAPSUBY-JAUCNNNOSA-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
Crocus sativus	LOTUS Database	35616633
Gardenia jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acid ester
Fatty acyl
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.02	ALOGPS
logP	-3.2	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	391.2 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	233.49 m³·mol⁻¹	ChemAxon
Polarizability	100.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate (NP0288798)

MOL for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D MOL for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D SDF for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D-SDF for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

PDB for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D PDB for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

SMILES for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

INCHI for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

Structure for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)

3D Structure for NP0288798 (bis[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (8e,10e,12e,14e)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate)