NP-MRD: Showing NP-Card for (-)-Capsianoside E (NP0070999)

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Record Information

Version

2.0

Created at

2022-04-28 16:24:04 UTC

Updated at

2022-04-28 16:24:04 UTC

NP-MRD ID

NP0070999

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Capsianoside E

Description

(3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-16-[4-O-[2-O-[(2E,6E,10E,14S)-1-oxo-2,6,10,14-tetramethyl-14-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2,6,10,15-hexadecatetraenyl]-alpha-L-rhamnopyranosyl]-6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy]-1,6,10,14-hexadecatetraene belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone. Based on a literature review very few articles have been published on (3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-16-[4-O-[2-O-[(2E,6E,10E,14S)-1-oxo-2,6,10,14-tetramethyl-14-(2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyloxy)-2,6,10,15-hexadecatetraenyl]-alpha-L-rhamnopyranosyl]-6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyloxy]-1,6,10,14-hexadecatetraene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218242D          

119125  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

253259  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218242D          

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M  END
> <DATABASE_ID>
NP0070999

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-66(101)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-75-68(103)64(99)69(51(113-75)38-106-74-65(100)58(93)52(87)45(9)107-74)115-78-70(61(96)53(88)46(10)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(63(98)57(92)50(36-86)112-80)117-77-67(102)60(95)55(90)48(34-84)110-77/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+/t45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76-,77-,78-,79-,80-,81+,82+/m0/s1

> <INCHI_KEY>
FIIXLNLCUZGFMT-ORWDPZQVSA-N

> <FORMULA>
C82H134O37

> <MOLECULAR_WEIGHT>
1711.937

> <EXACT_MASS>
1710.860395255

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
253

> <JCHEM_AVERAGE_POLARIZABILITY>
181.85246235707456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.4405383193333332

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.063811977753517

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.673216611172252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685493459690097

> <JCHEM_POLAR_SURFACE_AREA>
580.3500000000003

> <JCHEM_REFRACTIVITY>
419.4289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -12.058 -23.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.725 -24.434   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.725 -25.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.058 -26.744   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -13.392 -25.974   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -13.392 -24.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.726 -23.664   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -14.726 -22.124   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0     -12.058 -28.284   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -13.392 -29.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.726 -28.284   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.059 -29.054   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.059 -30.594   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -14.726 -31.364   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.392 -30.594   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.058 -31.364   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -10.725 -30.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.955 -31.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.415 -31.927   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.645 -33.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.105 -33.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335 -34.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.795 -34.595   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.025 -35.928   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.485 -35.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.715 -34.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.715 -37.262   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.825 -37.262   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.595 -35.928   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.135 -35.928   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.905 -37.262   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.445 -37.262   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.215 -38.596   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.755 -38.596   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.525 -39.929   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.755 -41.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.215 -41.263   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.445 -39.929   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.905 -39.929   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.445 -42.597   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.525 -42.597   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.755 -43.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.525 -45.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.755 -46.598   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.215 -46.598   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.445 -45.264   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.215 -43.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.905 -45.264   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.445 -47.932   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.525 -47.932   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.065 -45.264   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.835 -46.598   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.065 -47.932   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.375 -46.598   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.145 -47.932   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.685 -47.932   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.455 -49.265   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.995 -49.265   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.765 -50.599   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.305 -50.599   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.075 -51.933   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      21.615 -51.933   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.385 -53.266   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.925 -53.266   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.695 -54.600   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      26.235 -54.600   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.235 -53.060   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      27.569 -52.290   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      26.235 -56.140   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      27.569 -56.910   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      27.569 -58.450   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      28.903 -59.220   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      30.236 -58.450   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.236 -56.910   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      28.903 -56.140   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      31.570 -56.140   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      31.570 -54.600   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      31.570 -59.220   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      28.903 -60.760   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      26.235 -59.220   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      26.235 -60.760   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      27.569 -61.530   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      27.569 -63.070   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      26.235 -63.840   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      24.902 -63.070   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      24.902 -61.530   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      23.568 -60.760   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      23.568 -63.840   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      26.235 -65.380   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      28.903 -63.840   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      28.903 -65.380   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      27.775 -54.600   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      22.385 -50.599   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      17.765 -47.932   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      13.145 -45.264   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      10.065 -39.929   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      10.835 -38.596   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      12.375 -38.596   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      13.145 -37.262   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      14.685 -37.262   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      15.455 -38.596   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      14.685 -39.929   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      13.145 -39.929   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      15.455 -41.263   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      16.995 -38.596   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      15.455 -35.928   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      12.375 -35.928   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0       3.905 -34.595   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      -5.335 -31.927   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -9.391 -29.824   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -9.391 -28.284   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -11.495 -29.260   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -17.393 -31.364   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0     -17.393 -32.904   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0     -17.393 -28.284   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0     -14.726 -26.744   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      -9.391 -26.744   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -9.391 -23.664   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0     -12.058 -22.124   0.000  0.00  0.00           O+0
CONECT    1    2    6  119                                                  
CONECT    2    1    3  118                                                  
CONECT    3    2    4  117                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12  116                                                  
CONECT   12   11   13  115                                                  
CONECT   13   12   14  113                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18  110  112                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22  109                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31  108                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   96                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   51                                                  
CONECT   44   43   45   50                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46   42                                                       
CONECT   48   46                                                            
CONECT   49   45                                                            
CONECT   50   44                                                            
CONECT   51   43   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   95                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   94                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   93                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   69   92                                             
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72   80                                                  
CONECT   72   71   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   71   81                                                       
CONECT   81   80   82   86                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   90                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   81   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   83   91                                                       
CONECT   91   90                                                            
CONECT   92   66                                                            
CONECT   93   62                                                            
CONECT   94   58                                                            
CONECT   95   54                                                            
CONECT   96   35   97                                                       
CONECT   97   96   98                                                       
CONECT   98   97   99  103                                                  
CONECT   99   98  100  107                                                  
CONECT  100   99  101  106                                                  
CONECT  101  100  102  105                                                  
CONECT  102  101  103  104                                                  
CONECT  103  102   98                                                       
CONECT  104  102                                                            
CONECT  105  101                                                            
CONECT  106  100                                                            
CONECT  107   99                                                            
CONECT  108   30                                                            
CONECT  109   21                                                            
CONECT  110   17  111                                                       
CONECT  111  110                                                            
CONECT  112   17                                                            
CONECT  113   13  114                                                       
CONECT  114  113                                                            
CONECT  115   12                                                            
CONECT  116   11                                                            
CONECT  117    3                                                            
CONECT  118    2                                                            
CONECT  119    1                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  250    0
END

View in JSmol

Synonyms

Value	Source
(3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-b-D-glucopyranosyl-b-D-glucopyranosyloxy)-16-[4-O-[2-O-[(2E,6E,10E,14S)-1-oxo-2,6,10,14-tetramethyl-14-(2-O-b-D-glucopyranosyl-b-D-glucopyranosyloxy)-2,6,10,15-hexadecatetraenyl]-a-L-rhamnopyranosyl]-6-O-a-L-rhamnopyranosyl-b-D-glucopyranosyloxy]-1,6,10,14-hexadecatetraene	Generator
(3S,6E,10E,14Z)-3,7,11,15-Tetramethyl-3-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyloxy)-16-[4-O-[2-O-[(2E,6E,10E,14S)-1-oxo-2,6,10,14-tetramethyl-14-(2-O-β-D-glucopyranosyl-β-D-glucopyranosyloxy)-2,6,10,15-hexadecatetraenyl]-α-L-rhamnopyranosyl]-6-O-α-L-rhamnopyranosyl-β-D-glucopyranosyloxy]-1,6,10,14-hexadecatetraene	Generator

Chemical Formula

C₈₂H₁₃₄O₃₇

Average Mass

1711.9370 Da

Monoisotopic Mass

1710.86040 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2Z,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraen-1-yl]oxy}-4,5-dihydroxy-2-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl (2E,6E,10E,14S)-14-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(=O)C(\C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C82H134O37/c1-13-81(11,118-79-71(62(97)56(91)49(35-85)111-79)116-76-66(101)59(94)54(89)47(33-83)109-76)31-19-28-41(5)23-15-21-39(3)25-17-27-43(7)37-105-75-68(103)64(99)69(51(113-75)38-106-74-65(100)58(93)52(87)45(9)107-74)115-78-70(61(96)53(88)46(10)108-78)114-73(104)44(8)30-18-26-40(4)22-16-24-42(6)29-20-32-82(12,14-2)119-80-72(63(98)57(92)50(36-86)112-80)117-77-67(102)60(95)55(90)48(34-84)110-77/h13-14,21-22,27-30,45-72,74-80,83-103H,1-2,15-20,23-26,31-38H2,3-12H3/b39-21+,40-22+,41-28+,42-29+,43-27-,44-30+/t45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,74+,75+,76-,77-,78-,79-,80-,81+,82+/m0/s1

InChI Key

FIIXLNLCUZGFMT-ORWDPZQVSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sophorolipids. These are glycolipids containing a sophorose moiety linked glycosidically to the hydroxyl group of a 17-hydroxy-C18 saturated fatty acid. The carboxyl group of the fatty acid can be linked to the 4'-hydroxyl of the second glucose to form a lactone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Sophorolipids

Alternative Parents

Substituents

Sophorolipid
Diterpene glycoside
Oligosaccharide
Diterpenoid
Terpene glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary 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	1.7	ALOGPS
logP	0.44	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	580.35 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	419.43 m³·mol⁻¹	ChemAxon
Polarizability	181.85 Å³	ChemAxon
Number of Rings	7	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

23584600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Capsianoside E (NP0070999)

MOL for NP0070999 ((-)-Capsianoside E)

3D MOL for NP0070999 ((-)-Capsianoside E)

3D SDF for NP0070999 ((-)-Capsianoside E)

3D-SDF for NP0070999 ((-)-Capsianoside E)

PDB for NP0070999 ((-)-Capsianoside E)

3D PDB for NP0070999 ((-)-Capsianoside E)

SMILES for NP0070999 ((-)-Capsianoside E)

INCHI for NP0070999 ((-)-Capsianoside E)

Structure for NP0070999 ((-)-Capsianoside E)

3D Structure for NP0070999 ((-)-Capsianoside E)