NP-MRD: Showing NP-Card for 2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0145434)

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Record Information

Version

2.0

Created at

2022-09-02 00:37:51 UTC

Updated at

2022-09-02 00:37:51 UTC

NP-MRD ID

NP0145434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

Description

Isomallotinic acid, also known as isomallotinate, 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. 2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid is found in Euphorbia thymifolia. 2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid was first documented in 2012 (PMID: 22277734). Based on a literature review very few articles have been published on Isomallotinic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202372D          

 57 62  0  0  1  0            999 V2000
    0.1574    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5878   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3390    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6680    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 30 31  1  0  0  0  0
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 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
M  END

     RDKit          3D

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 43 44  1  0
 44 45  1  0
 45 46  1  0
 45  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 57  2  0
  4  5  1  0
 44 47  1  0
 57 49  1  0
  5  6  1  0
 31 11  1  0
 39 32  1  0
 27 17  1  0
 48 80  1  0
 47 79  1  1
  6 59  1  1
  7 60  1  0
  7 61  1  0
 12 62  1  0
 14 63  1  0
 22 65  1  0
 24 66  1  0
 26 67  1  0
 28 68  1  0
 21 64  1  0
 29 69  1  0
 30 70  1  0
 33 71  1  0
 34 72  1  0
 36 73  1  0
 38 74  1  0
 40 75  1  0
 44 76  1  1
 45 77  1  6
 46 78  1  0
  4 58  1  1
 50 81  1  0
 52 82  1  0
 54 83  1  0
 56 84  1  0
 57 85  1  0
M  END


  Mrv1652309022202372D          

 57 62  0  0  1  0            999 V2000
    0.1574    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5878   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -0.2014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9381    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3390    2.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9887    1.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1491   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9592   -0.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6090   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8790   -1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -3.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932   -2.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -2.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.6046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3178   -1.4486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7777   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4782   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077    3.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    2.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 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
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  1  0  0  0
 44 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@H]2COC(=O)C3(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(O)=O)C=C\C3=C3/C=CC(O)=C(O)C3(O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C34H28O23/c35-13-3-1-11-12-2-4-17(54-24-10(28(46)47)7-16(38)20(40)22(24)42)27(45)34(12,52)31(49)53-8-18-21(41)25(56-32(50)33(11,51)26(13)44)23(43)30(55-18)57-29(48)9-5-14(36)19(39)15(37)6-9/h1-7,18,21,23,25,30,35-45,51-52H,8H2,(H,46,47)/b12-11-/t18-,21-,23-,25+,30+,33?,34?/m1/s1

> <INCHI_KEY>
VJSKKPRARRWCOI-QKCCTILRSA-N

> <FORMULA>
C34H28O23

> <MOLECULAR_WEIGHT>
804.575

> <EXACT_MASS>
804.102137162

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64074360483045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1S,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-2.2301125253333334

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8212946651335007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1854271163834946

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2103942105838685

> <JCHEM_POLAR_SURFACE_AREA>
397.65000000000003

> <JCHEM_REFRACTIVITY>
183.05830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1S,19R,21S,22R,23R)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0^{4,9}.0^{10,15}]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       0.294   0.788   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.806   0.497   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.822  -1.249   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.831  -0.085   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.343  -0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.351   0.788   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.863   0.497   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.367  -0.958   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.771  -1.837   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.880  -1.249   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.376   0.206   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.888  -0.085   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.384   1.370   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.400  -0.376   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.408   0.788   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.920   0.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.929   1.661   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.425   3.117   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.433   4.281   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.912   3.408   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.441   1.370   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.945  -0.085   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.457  -0.376   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.937  -1.249   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.441  -2.704   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.425  -0.958   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.416  -2.122   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.904  -1.831   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.896  -2.995   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.384  -2.704   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.376  -3.868   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.880  -5.323   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.871  -6.488   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.771  -5.911   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.351  -7.361   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.267  -4.456   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.755  -4.165   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.863  -3.577   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.570  -5.329   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.855  -4.741   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.359  -6.197   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.343  -4.450   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.839  -2.995   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.327  -2.704   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.318  -3.868   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.847  -1.831   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.359  -2.122   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.814   1.661   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.310   3.117   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.318   4.281   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.814   5.736   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.831   3.990   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.839   5.154   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.335   2.534   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.847   2.243   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.327   1.370   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   31                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   17   28                                                  
CONECT   28   27                                                            
CONECT   29   15   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   11   32                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
CONECT   47   44    6   48                                                  
CONECT   48   47                                                            
CONECT   49    2   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
Isomallotinate	Generator

Chemical Formula

C₃₄H₂₈O₂₃

Average Mass

804.5750 Da

Monoisotopic Mass

804.10214 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@H]2COC(=O)C3(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(O)=O)C=C\C3=C3/C=CC(O)=C(O)C3(O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2

InChI Identifier

InChI=1S/C34H28O23/c35-13-3-1-11-12-2-4-17(54-24-10(28(46)47)7-16(38)20(40)22(24)42)27(45)34(12,52)31(49)53-8-18-21(41)25(56-32(50)33(11,51)26(13)44)23(43)30(55-18)57-29(48)9-5-14(36)19(39)15(37)6-9/h1-7,18,21,23,25,30,35-45,51-52H,8H2,(H,46,47)/b12-11-/t18-,21-,23-,25+,30+,33?,34?/m1/s1

InChI Key

VJSKKPRARRWCOI-QKCCTILRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia thymifolia	LOTUS Database	35616633

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
Macrolide
Tetracarboxylic acid or derivatives
Galloyl ester
Gallic acid or derivatives
Gallic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Hydroxybenzoic acid
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Tertiary alcohol
Secondary alcohol
Enediol
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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
logP	0.63	ALOGPS
logS	-2.8	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101586336

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sudjaroen Y, Hull WE, Erben G, Wurtele G, Changbumrung S, Ulrich CM, Owen RW: Isolation and characterization of ellagitannins as the major polyphenolic components of Longan (Dimocarpus longan Lour) seeds. Phytochemistry. 2012 May;77:226-37. doi: 10.1016/j.phytochem.2011.12.008. Epub 2012 Jan 23. [PubMed:22277734 ]
LOTUS database [Link]

Showing NP-Card for 2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid (NP0145434)

MOL for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

PDB for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

SMILES for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

INCHI for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

Structure for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)

3D Structure for NP0145434 (2-{[(1s,9z,19r,21s,22r,23r)-4,5,6,14,15,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyloxy)-2,17,20-trioxatetracyclo[17.3.1.0⁴,⁹.0¹⁰,¹⁵]tricosa-5,7,9,11,13-pentaen-13-yl]oxy}-3,4,5-trihydroxybenzoic acid)