NP-MRD: Showing NP-Card for (3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid (NP0260034)

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Record Information

Version

2.0

Created at

2022-09-08 02:04:52 UTC

Updated at

2022-09-08 02:04:53 UTC

NP-MRD ID

NP0260034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid

Description

(3S)-4-{[(2R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review very few articles have been published on (3S)-4-{[(2R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082204042D          

 70 75  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4488   -2.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -3.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2494   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 47 55  1  0  0  0  0
 43 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 27 58  1  0  0  0  0
 58 59  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 62 70  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
    5.8415   -4.4293    2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -3.2448    1.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.6153    2.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -3.1611    3.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -1.3771    1.6674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4542   -0.8887    2.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294   -0.0977    3.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    0.0956    4.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005    0.5569    3.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804    1.2427    4.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898    1.7850    5.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2668    2.4574    6.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6738   -0.2798    1.5410 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5225    1.2139   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128   -0.0155   -0.5138 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4775    0.3339    0.9614 C   0  0  1  0  0  0  0  0  0  0  0  0
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 70106  1  0
M  END


  Mrv1652309082204042D          

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 27 58  1  0  0  0  0
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 68 70  2  0  0  0  0
 62 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2[C@@H]1[C@H](CC(O)=O)C(=O)OC1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33?,34-,35+,42-/m0/s1

> <INCHI_KEY>
KKDZPMDDYIYZJK-HBWFUEBRSA-N

> <FORMULA>
C42H36O28

> <MOLECULAR_WEIGHT>
988.722

> <EXACT_MASS>
988.139310519

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
89.37075390646322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-4-{[(2R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoic acid

> <JCHEM_LOGP>
2.3841054356666658

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.470380692684319

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.271094249466258

> <JCHEM_PKA_STRONGEST_BASIC>
-5.549137490046069

> <JCHEM_POLAR_SURFACE_AREA>
467.3200000000001

> <JCHEM_REFRACTIVITY>
219.2388

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-{[(2R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.533  -5.551   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.438  -4.305   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.159  -6.958   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.198  -5.551   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.199  -7.861   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.573  -3.374   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17    5   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   58                                                  
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   28   43                                                       
CONECT   43   42   44   56                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   47                                                       
CONECT   56   43   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   27   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   62                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

View in JSmol

Synonyms

Value	Source
(3S)-4-{[(2R,4R,5R,6S)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]butanoate	Generator

Chemical Formula

C₄₂H₃₆O₂₈

Average Mass

988.7220 Da

Monoisotopic Mass

988.13931 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2[C@@H]1[C@H](CC(O)=O)C(=O)OC1[C@@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33?,34-,35+,42-/m0/s1

InChI Key

KKDZPMDDYIYZJK-HBWFUEBRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
2-benzopyran
Isochromane
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Methyl ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

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

163081818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid (NP0260034)

MOL for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

3D MOL for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

3D SDF for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

3D-SDF for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

PDB for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

3D PDB for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

SMILES for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

INCHI for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

Structure for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)

3D Structure for NP0260034 ((3s)-4-{[(2r,4r,5r,6s)-5-hydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl]oxy}-4-oxo-3-[(3s,4s)-5,6,7-trihydroxy-3-(methoxycarbonyl)-1-oxo-3,4-dihydro-2-benzopyran-4-yl]butanoic acid)