NP-MRD: Showing NP-Card for Capsianside B (NP0046001)

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Record Information

Version

2.0

Created at

2022-03-17 19:46:45 UTC

Updated at

2022-03-17 19:46:46 UTC

NP-MRD ID

NP0046001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsianside B

Description

Capsianside B 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. Capsianside B is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305221920042D          

146151  0  0  1  0            999 V2000
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M  END


  Mrv1652305221920042D          

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111 24  1  0  0  0  0
112 25  1  0  0  0  0
113 26  1  0  0  0  0
114 27  1  0  0  0  0
115 31  1  0  0  0  0
 43116  1  6  0  0  0
 44117  1  1  0  0  0
 45118  1  6  0  0  0
 46119  1  6  0  0  0
 47120  1  6  0  0  0
 48121  1  6  0  0  0
 49122  1  6  0  0  0
 50123  1  1  0  0  0
 51124  1  6  0  0  0
 52125  1  1  0  0  0
 53126  1  1  0  0  0
 54127  1  1  0  0  0
 55128  1  1  0  0  0
 56129  1  6  0  0  0
 57130  1  6  0  0  0
 58131  1  6  0  0  0
 59132  1  6  0  0  0
 60133  1  1  0  0  0
 61134  1  1  0  0  0
 62135  1  1  0  0  0
 63136  1  6  0  0  0
 64137  1  1  0  0  0
 65138  1  6  0  0  0
 66139  1  1  0  0  0
 67140  1  1  0  0  0
 69141  1  6  0  0  0
 70142  1  6  0  0  0
 71143  1  6  0  0  0
 72144  1  6  0  0  0
 73145  1  6  0  0  0
 74146  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0046001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC[C@](C)(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C)=C(\C)CC\C([H])=C(\C)CO[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC(=O)C(\C)=C(/[H])[C@]([H])(O)C\C(C)=C(/[H])CC\C(C)=C(/[H])CC[C@](C)(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73-,74-,75+,76+/m0/s1

> <INCHI_KEY>
PRLBTECIKSGMOX-ROYULSNYSA-N

> <FORMULA>
C76H124O33

> <MOLECULAR_WEIGHT>
1565.778

> <EXACT_MASS>
1564.802486494

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
233

> <JCHEM_AVERAGE_POLARIZABILITY>
166.28440124743582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(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}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.9805628979999989

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.994358937917209

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.605876838565004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786287619641804

> <JCHEM_POLAR_SURFACE_AREA>
521.4300000000003

> <JCHEM_REFRACTIVITY>
388.53119999999956

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(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}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.002  11.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336 -17.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.232  15.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.106 -13.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.772  12.526   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.566 -15.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -20.005 -17.710   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -18.672 -20.020   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -16.004 -21.560   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      14.670  14.630   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -16.004 -15.400   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -13.337 -20.020   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0     -16.004 -16.940   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0     -12.003 -13.090   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0     -13.337 -16.940   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -10.669 -15.400   0.000  0.00  0.00           O+0
HETATM  110  H   UNK     0       0.000 -12.320   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.000   9.240   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.335 -12.320   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.667  13.860   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.335 -12.320   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.667   4.620   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.668   0.770   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.667  -6.160   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.334   5.390   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0     -18.672 -18.480   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.337  10.780   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0     -14.670 -11.550   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.002  -6.160   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.001   0.770   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.001  -8.470   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0     -17.338 -20.790   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.670  13.090   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0     -16.004 -13.860   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.336  -8.470   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0     -16.004 -18.480   0.000  0.00  0.00           H+0
HETATM  130  H   UNK     0      12.003  13.090   0.000  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.668  -8.470   0.000  0.00  0.00           H+0
HETATM  132  H   UNK     0     -13.337 -13.860   0.000  0.00  0.00           H+0
HETATM  133  H   UNK     0     -14.670 -20.790   0.000  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.002 -10.780   0.000  0.00  0.00           H+0
HETATM  135  H   UNK     0      13.337  15.400   0.000  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.667  -1.540   0.000  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.667 -10.780   0.000  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM  139  H   UNK     0      -1.334  -8.470   0.000  0.00  0.00           H+0
HETATM  140  H   UNK     0     -14.670 -16.170   0.000  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.000 -10.780   0.000  0.00  0.00           H+0
HETATM  142  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM  143  H   UNK     0     -13.337 -18.480   0.000  0.00  0.00           H+0
HETATM  144  H   UNK     0      -5.335 -10.780   0.000  0.00  0.00           H+0
HETATM  145  H   UNK     0      10.669  15.400   0.000  0.00  0.00           H+0
HETATM  146  H   UNK     0     -12.003 -16.170   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   43                                                            
CONECT   10   44                                                            
CONECT   11   75                                                            
CONECT   12   76                                                            
CONECT   13    1   75                                                       
CONECT   14    2   76                                                       
CONECT   15   20   21                                                       
CONECT   16   22   24                                                       
CONECT   17   23   25                                                       
CONECT   18   26   28                                                       
CONECT   19   27   29                                                       
CONECT   20   15   37  110                                                  
CONECT   21   15   38                                                       
CONECT   22   16   39                                                       
CONECT   23   17   37                                                       
CONECT   24   16   40  111                                                  
CONECT   25   17   41  112                                                  
CONECT   26   18   39  113                                                  
CONECT   27   19   38  114                                                  
CONECT   28   18   75                                                       
CONECT   29   19   76                                                       
CONECT   30   40   45                                                       
CONECT   31   42   45  115                                                  
CONECT   32   46   77                                                       
CONECT   33   47   78                                                       
CONECT   34   48   79                                                       
CONECT   35   41   97                                                       
CONECT   36   49   98                                                       
CONECT   37    3   20   23                                                  
CONECT   38    4   21   27                                                  
CONECT   39    5   22   26                                                  
CONECT   40    6   24   30                                                  
CONECT   41    7   25   35                                                  
CONECT   42    8   31   68                                                  
CONECT   43    9   50  100  116                                             
CONECT   44   10   51   99  117                                             
CONECT   45   30   31   80  118                                             
CONECT   46   32   52  101  119                                             
CONECT   47   33   53  102  120                                             
CONECT   48   34   54  103  121                                             
CONECT   49   36   55  104  122                                             
CONECT   50   43   65   81  123                                             
CONECT   51   44   66   82  124                                             
CONECT   52   46   56   83  125                                             
CONECT   53   47   57   84  126                                             
CONECT   54   48   59   85  127                                             
CONECT   55   49   58   86  128                                             
CONECT   56   52   60   87  129                                             
CONECT   57   53   62   88  130                                             
CONECT   58   55   61   89  131                                             
CONECT   59   54   67   90  132                                             
CONECT   60   56   71   91  133                                             
CONECT   61   58   72   92  134                                             
CONECT   62   57   73   93  135                                             
CONECT   63   65   70   94  136                                             
CONECT   64   66   69   95  137                                             
CONECT   65   50   63  105  138                                             
CONECT   66   51   64  106  139                                             
CONECT   67   59   74  107  140                                             
CONECT   68   42   96  105                                                  
CONECT   69   64   97   99  141                                             
CONECT   70   63   98  100  142                                             
CONECT   71   60  101  107  143                                             
CONECT   72   61  104  106  144                                             
CONECT   73   62  102  108  145                                             
CONECT   74   67  103  109  146                                             
CONECT   75   11   13   28  108                                             
CONECT   76   12   14   29  109                                             
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   45                                                            
CONECT   81   50                                                            
CONECT   82   51                                                            
CONECT   83   52                                                            
CONECT   84   53                                                            
CONECT   85   54                                                            
CONECT   86   55                                                            
CONECT   87   56                                                            
CONECT   88   57                                                            
CONECT   89   58                                                            
CONECT   90   59                                                            
CONECT   91   60                                                            
CONECT   92   61                                                            
CONECT   93   62                                                            
CONECT   94   63                                                            
CONECT   95   64                                                            
CONECT   96   68                                                            
CONECT   97   35   69                                                       
CONECT   98   36   70                                                       
CONECT   99   44   69                                                       
CONECT  100   43   70                                                       
CONECT  101   46   71                                                       
CONECT  102   47   73                                                       
CONECT  103   48   74                                                       
CONECT  104   49   72                                                       
CONECT  105   65   68                                                       
CONECT  106   66   72                                                       
CONECT  107   67   71                                                       
CONECT  108   73   75                                                       
CONECT  109   74   76                                                       
CONECT  110   20                                                            
CONECT  111   24                                                            
CONECT  112   25                                                            
CONECT  113   26                                                            
CONECT  114   27                                                            
CONECT  115   31                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   49                                                            
CONECT  123   50                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   65                                                            
CONECT  139   66                                                            
CONECT  140   67                                                            
CONECT  141   69                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
CONECT  144   72                                                            
CONECT  145   73                                                            
CONECT  146   74                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  302    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₆H₁₂₄O₃₃

Average Mass

1565.7780 Da

Monoisotopic Mass

1564.80249 Da

IUPAC Name

(2S,3R,4R,5S,6S)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3R,4R,5S,6S)-2-{[(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}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,5-dihydroxy-6-methyloxan-4-yl (2E,4R,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,6,10,15-tetraenoate

Traditional Name

CAS Registry Number

121924-07-0

SMILES

[H]\C(CC\C(C)=C(/[H])CC[C@](C)(O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C=C)=C(\C)CC\C([H])=C(\C)CO[C@]1([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO[C@@]3([H])O[C@@]([H])(C)[C@]([H])(O)[C@@]([H])(OC(=O)C(\C)=C(/[H])[C@]([H])(O)C\C(C)=C(/[H])CC\C(C)=C(/[H])CC[C@](C)(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C)[C@@]3([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])O

InChI Identifier

InChI=1S/C76H124O33/c1-13-75(11,108-73-62(93)57(88)53(84)47(33-78)102-73)28-18-26-39(5)22-16-24-40(6)30-45(80)31-42(8)68(96)105-65-50(81)43(9)100-70(63(65)94)98-36-49-55(86)58(89)61(92)72(104-49)106-66-51(82)44(10)99-69(64(66)95)97-35-41(7)25-17-23-37(3)20-15-21-38(4)27-19-29-76(12,14-2)109-74-67(59(90)54(85)48(34-79)103-74)107-71-60(91)56(87)52(83)46(32-77)101-71/h13-14,20,24-27,31,43-67,69-74,77-95H,1-2,15-19,21-23,28-30,32-36H2,3-12H3/b37-20+,38-27+,39-26+,40-24+,41-25-,42-31+/t43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53+,54+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70-,71-,72-,73-,74-,75+,76+/m0/s1

InChI Key

PRLBTECIKSGMOX-ROYULSNYSA-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

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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
Long chain fatty alcohol
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Fatty acid ester
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
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	1.58	ALOGPS
logP	0.98	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	521.43 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	388.53 m³·mol⁻¹	ChemAxon
Polarizability	166.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002659

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

Not Available

Showing NP-Card for Capsianside B (NP0046001)

MOL for NP0046001 (Capsianside B)

3D MOL for NP0046001 (Capsianside B)

3D SDF for NP0046001 (Capsianside B)

3D-SDF for NP0046001 (Capsianside B)

PDB for NP0046001 (Capsianside B)

3D PDB for NP0046001 (Capsianside B)

SMILES for NP0046001 (Capsianside B)

INCHI for NP0046001 (Capsianside B)

Structure for NP0046001 (Capsianside B)

3D Structure for NP0046001 (Capsianside B)