NP-MRD: Showing NP-Card for ligustroside (NP0031338)

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Record Information

Version

2.0

Created at

2021-06-19 22:26:50 UTC

Updated at

2021-08-20 00:00:24 UTC

NP-MRD ID

NP0031338

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ligustroside

Provided By

JEOL Database JEOL Logo

Description

Ligstroside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. ligustroside is found in Fraxinus angustifolia, Fraxinus chinensis, Fraxinus griffithii, Fraxinus uhdei, Jasminum grandiflorum , Jasminum officinale , Jasminum polyanthum, Ligustrum japonicum, Ligustrum lucidum, Ligustrum vulgare, Osmanthus heterophyllus, Phillyrea latifolia, Picconia excelsa, Syringa persica, Syringa pubescens, Syringa reticulata and Syringa vulgaris. ligustroside was first documented in 2021 (PMID: 34073141). Based on a literature review a small amount of articles have been published on ligstroside (PMID: 34070852) (PMID: 33831469) (PMID: 33808450) (PMID: 33572633).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100263D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100263D          

 69 71  0  0  0  0            999 V2000
   -3.9783    2.8336   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.9590   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.6190   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.1746   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3507    0.7120   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0076    0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5464   -0.7704    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.4699    1.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2888   -2.3416    3.1778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2483   -3.2348    2.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.4780    2.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9999   -1.1550    2.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.4244    1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0896    1.4212    1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.0812    0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.8242   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.9311   -1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.6423   -2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.4162   -2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -2.2113   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -1.8860   -2.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.3191   -3.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -4.1374   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.2632   -1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7811   -0.6647   -0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -1.4945    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5988    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.8327    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.5241    3.3208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3239   -0.5706    4.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1461    0.3693    4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2434    5.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.1026    5.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    2.0881    4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.9353    3.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    2.2341    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.3808    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    2.2824   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5856   -0.8688    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -0.6398   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -2.1375    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.7325    3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.9407    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.6946    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.1412    3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.4654    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.1497    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.0763    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.8135    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.1124   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -2.3870   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -4.5008   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230   -3.5844   -4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -4.9998   -4.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    0.3439   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.2333   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.2390    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -1.9124    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.3601    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -1.1657    5.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.0287    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.5303    5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.9818    5.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    2.7628    4.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    3.0096    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    1.5124    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
 29 30  1  0  0  0  0
  9 10  1  0  0  0  0
 24  3  1  0  0  0  0
 31 32  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 28 29  1  0  0  0  0
 33 34  2  0  0  0  0
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  3  4  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 34 36  1  0  0  0  0
 19 20  1  0  0  0  0
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  3  2  2  0  0  0  0
 37 31  1  0  0  0  0
  2  1  1  0  0  0  0
 34 35  1  0  0  0  0
 24 25  1  0  0  0  0
  6  7  1  0  0  0  0
 20 22  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
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  8 11  1  0  0  0  0
 25 26  1  0  0  0  0
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 26 27  2  0  0  0  0
 13 15  1  0  0  0  0
 20 21  2  0  0  0  0
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 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
 29 61  1  0  0  0  0
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  6 43  1  6  0  0  0
 11 48  1  1  0  0  0
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 14 51  1  0  0  0  0
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 10 47  1  0  0  0  0
 24 58  1  6  0  0  0
  4 42  1  1  0  0  0
 18 54  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 25 59  1  0  0  0  0
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 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C1=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

> <INCHI_KEY>
GMQXOLRKJQWPNB-MVVLSVRYSA-N

> <FORMULA>
C25H32O12

> <MOLECULAR_WEIGHT>
524.519

> <EXACT_MASS>
524.18937647

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19157578003959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3E,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.41484107733333386

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207358372188862

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502880966570586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
181.43999999999997

> <JCHEM_REFRACTIVITY>
126.23729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E,6S)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
   -3.9783    2.8336   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825    1.9590   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6897    0.6190   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -0.1746   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3507    0.7120   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159    0.0076    0.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5464   -0.7704    1.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152   -1.4699    1.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2888   -2.3416    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -3.2348    2.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130   -0.4780    2.3923 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9999   -1.1550    2.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    0.4244    1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0896    1.4212    1.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    1.0812    0.6538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2251    1.8242   -0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.9311   -1.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0386   -1.6423   -2.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.4162   -2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3690   -2.2113   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5463   -1.8860   -2.8061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.3191   -3.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -4.1374   -4.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8488   -0.2632   -1.1730 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7811   -0.6647   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -1.4945    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -2.5988    0.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144   -0.8327    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.5241    3.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239   -0.5706    4.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    0.3693    4.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    0.2434    5.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.1026    5.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    2.0881    4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983    2.9353    3.9370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    2.2341    3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    1.3808    3.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    2.2824   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817    3.5422   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1736    3.4057    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    2.5082   -0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856   -0.8688    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -0.6398   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -2.1375    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -1.7325    3.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207   -2.9407    3.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -2.6946    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.1412    3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -0.4654    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -0.1497    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    2.0763    0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978    1.8135    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    2.1124   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -2.3870   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5440   -4.5008   -3.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230   -3.5844   -4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -4.9998   -4.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4543    0.3439   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6493   -1.2333   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961    0.2390    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -1.9124    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -2.3601    3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -1.1657    5.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.0287    4.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -0.5303    5.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086    0.9818    5.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    2.7628    4.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499    3.0096    2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    1.5124    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  6  1  0
 11 12  1  0
  8  9  1  0
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 23 57  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.978   2.834  -0.751  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.783   1.959  -0.544  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.690   0.619  -0.701  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.406  -0.175  -0.448  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.351   0.712  -0.075  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.816   0.008   0.356  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.546  -0.770   1.522  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.715  -1.470   1.993  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.289  -2.342   3.178  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.248  -3.235   2.774  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.813  -0.478   2.392  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.000  -1.155   2.810  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.143   0.424   1.203  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.090   1.421   1.623  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.880   1.081   0.654  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.225   1.824  -0.528  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.026  -0.931  -1.607  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.039  -1.642  -2.195  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.349  -1.416  -2.016  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.369  -2.211  -2.749  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.546  -1.886  -2.806  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.830  -3.319  -3.316  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.773  -4.137  -4.009  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.849  -0.263  -1.173  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.781  -0.665  -0.014  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.112  -1.494   1.050  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.623  -2.599   0.859  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.114  -0.833   2.237  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.471  -1.524   3.321  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.324  -0.571   4.509  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.146   0.369   4.369  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.035   0.243   5.217  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.060   1.103   5.090  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.045   2.088   4.110  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.098   2.935   3.937  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.049   2.234   3.266  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.144   1.381   3.398  0.00  0.00           C+0
HETATM   38  H   UNK     0      -4.889   2.282  -0.994  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.782   3.542  -1.561  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.174   3.406   0.162  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.899   2.508  -0.219  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.586  -0.869   0.380  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.161  -0.640  -0.461  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.061  -2.138   1.192  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.892  -1.732   3.994  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.121  -2.941   3.559  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.380  -2.695   2.257  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.483   0.141   3.235  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.695  -0.465   2.831  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.651  -0.150   0.418  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.105   2.076   0.895  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.498   1.813   1.373  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.371   2.112  -0.907  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.625  -2.387  -2.864  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.544  -4.501  -3.321  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.223  -3.584  -4.839  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.239  -5.000  -4.416  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.454   0.344  -1.861  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.649  -1.233  -0.365  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.196   0.239   0.451  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.495  -1.912   3.008  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.118  -2.360   3.610  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.199  -1.166   5.422  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.233   0.029   4.639  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.011  -0.530   5.982  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.909   0.982   5.755  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.756   2.763   4.631  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.050   3.010   2.506  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.997   1.512   2.736  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    3    1   41                                                  
CONECT    3   24    4    2                                                  
CONECT    4    3   17    5   42                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   43                                             
CONECT    7    6    8                                                       
CONECT    8    9    7   11   44                                             
CONECT    9    8   10   45   46                                             
CONECT   10    9   47                                                       
CONECT   11   12    8   13   48                                             
CONECT   12   11   49                                                       
CONECT   13   11   15   14   50                                             
CONECT   14   13   51                                                       
CONECT   15    6   13   16   52                                             
CONECT   16   15   53                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   54                                                  
CONECT   19   24   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   55   56   57                                             
CONECT   24    3   19   25   58                                             
CONECT   25   24   26   59   60                                             
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   29   26                                                       
CONECT   29   30   28   61   62                                             
CONECT   30   29   31   63   64                                             
CONECT   31   32   30   37                                                  
CONECT   32   31   33   65                                                  
CONECT   33   32   34   66                                                  
CONECT   34   33   36   35                                                  
CONECT   35   34   67                                                       
CONECT   36   34   37   68                                                  
CONECT   37   36   31   69                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    4                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol

Synonyms

Value	Source
(-)-Ligstroside	ChEBI
Ligusroside	ChEBI
Ligustroside	MeSH

Chemical Formula

C₂₅H₃₂O₁₂

Average Mass

524.5190 Da

Monoisotopic Mass

524.18938 Da

IUPAC Name

methyl (2S,3E,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

Traditional Name

methyl (4S,5E,6S)-5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])OC(=O)C([H])([H])[C@]1([H])C(=C([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])\C1=C(/[H])C([H])([H])[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3+/t16-,18+,20+,21-,22+,24-,25-/m0/s1

InChI Key

GMQXOLRKJQWPNB-MVVLSVRYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Brassica napus var. napus	FooDB	PHENOL EXPLORER
Fraxinus americana	KNApSAcK Database	22123792
Fraxinus angustifolia	LOTUS Database	35616633
Fraxinus chinensis	LOTUS Database	35616633
Fraxinus excelsior	KNApSAcK Database	22123792
Fraxinus griffithii	LOTUS Database	35616633
Fraxinus insularis	KNApSAcK Database	22123792
Fraxinus ornus	KNApSAcK Database	22123792
Fraxinus oxycarba	KNApSAcK Database	22123792
Fraxinus uhdei	LOTUS Database	35616633
Jasminum grandiflorum	Plant	KNApSAcK
Jasminum officinale	Plant	KNApSAcK
Jasminum polyanthum	LOTUS Database	35616633
Ligustrum japonicum	LOTUS Database	35616633
Ligustrum lucidum	JEOL database	He, Z. -D., et al, Phytochemistry 56, 327 (2001)
Ligustrum obtusifolium	KNApSAcK Database	22123792
Ligustrum vulgare	LOTUS Database	35616633
Olea europaea	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Olea europaea L.	KNApSAcK Database	22123792
Osmanthus heterophyllus	LOTUS Database	35616633
Phillyrea latifolia	LOTUS Database	35616633
Phillyrea media	KNApSAcK Database	22123792
Picconia excelsa	LOTUS Database	35616633
Syringa afghanica	KNApSAcK Database	22123792
Syringa persica	LOTUS Database	35616633
Syringa pubescens Turcz.	LOTUS Database	35616633
Syringa reticulata	LOTUS Database	35616633
Syringa vulgaris	LOTUS Database	35616633
Syringa vulgaris L.	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	856 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.77	ALOGPS
logP	0.41	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.24 m³·mol⁻¹	ChemAxon
Polarizability	51.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00010785

Chemspider ID

22912948

KEGG Compound ID

Not Available

BioCyc ID

CPD-20220

BiGG ID

Not Available

Wikipedia Link

Ligstroside

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

149585

Good Scents ID

rw1845521

References

General References

Di Vaio C, Graziani G, Gaspari A, De Luca L, Aiello A, Cirillo A, Bruno A, Romano R, Ritieni A: Drupe Characters, Fatty Acids, Polyphenolic and Aromatic Profile of Olive Oil Obtained from "Oliva Bianca", Minor Autochthonous Cultivar of Campania. Plants (Basel). 2021 May 31;10(6). pii: plants10061119. doi: 10.3390/plants10061119. [PubMed:34073141 ]
Lopez-Yerena A, Ninot A, Jimenez-Ruiz N, Lozano-Castellon J, Perez M, Escribano-Ferrer E, Romero-Aroca A, Lamuela-Raventos RM, Vallverdu-Queralt A: Influence of the Ripening Stage and Extraction Conditions on the Phenolic Fingerprint of 'Corbella' Extra-Virgin Olive Oil. Antioxidants (Basel). 2021 May 30;10(6). pii: antiox10060877. doi: 10.3390/antiox10060877. [PubMed:34070852 ]
Hussein D, El-Shiekh RA, Saber FR, Attia MM, Mousa MR, Atta AH, Abdel-Sattar E, Mouneir SM: Unravelling the anthelmintic bioactives from Jasminum grandiflorum L. subsp. Floribundum adopting in vitro biological assessment. J Ethnopharmacol. 2021 Jul 15;275:114083. doi: 10.1016/j.jep.2021.114083. Epub 2021 Apr 6. [PubMed:33831469 ]
Lozano-Castellon J, Lopez-Yerena A, Olmo-Cunillera A, Jauregui O, Perez M, Lamuela-Raventos RM, Vallverdu-Queralt A: Total Analysis of the Major Secoiridoids in Extra Virgin Olive Oil: Validation of an UHPLC-ESI-MS/MS Method. Antioxidants (Basel). 2021 Mar 30;10(4). pii: antiox10040540. doi: 10.3390/antiox10040540. [PubMed:33808450 ]
Losito I, Abbattista R, De Ceglie C, Castellaneta A, Calvano CD, Cataldi TRI: Bioactive Secoiridoids in Italian Extra-Virgin Olive Oils: Impact of Olive Plant Cultivars, Cultivation Regions and Processing. Molecules. 2021 Jan 31;26(3). pii: molecules26030743. doi: 10.3390/molecules26030743. [PubMed:33572633 ]
He, Z. -D., et al. (2001). He, Z. -D., et al, Phytochemistry 56, 327 (2001) . Phytochem..

Showing NP-Card for ligustroside (NP0031338)

MOL for NP0031338 (ligustroside)

3D MOL for NP0031338 (ligustroside)

3D SDF for NP0031338 (ligustroside)

3D-SDF for NP0031338 (ligustroside)

PDB for NP0031338 (ligustroside)

3D PDB for NP0031338 (ligustroside)

SMILES for NP0031338 (ligustroside)

INCHI for NP0031338 (ligustroside)

Structure for NP0031338 (ligustroside)

3D Structure for NP0031338 (ligustroside)