NP-MRD: Showing NP-Card for leontopodic acid (NP0027828)

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Record Information

Version

2.0

Created at

2021-06-19 19:52:47 UTC

Updated at

2021-06-29 23:54:11 UTC

NP-MRD ID

NP0027828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leontopodic acid

Provided By

JEOL Database JEOL Logo

Description

Leontopodic acid is also known as leontopodate. leontopodic acid is found in Leontopodium alpinum Cass. leontopodic acid was first documented in 2006 (PMID: 17019930). Based on a literature review a small amount of articles have been published on Leontopodic acid (PMID: 28515006) (PMID: 23093820) (PMID: 23041520) (PMID: 18636399).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121523D          

 90 92  0  0  0  0            999 V2000
    4.4876    3.5633    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    4.0050    1.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6050    4.8433    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.7986    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7900    3.2369    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    4.3515    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2081   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.5379   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700    3.4453   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    3.7230   -2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    3.9618   -1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.2515   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3839    0.6583   -1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    0.4387   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.8531   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.4862   -3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.0894   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -2.1387   -5.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3530   -4.0313   -6.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -4.2641   -7.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -5.2989   -8.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.4453   -7.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -3.6908   -8.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.3904   -7.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1222    0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6708   -0.9892   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -2.1495   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.4165   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.9951   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -4.0238   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -4.8747   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -4.5021   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -5.2907   -4.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9029   -7.2542   -6.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7718   -7.9836   -4.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -6.0631   -3.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5030    3.5636    5.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9414    5.4578    6.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    6.4513    7.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    6.5913    6.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    7.5675    6.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    5.7511    5.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    5.9454    4.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    4.7496    4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.6916    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.7199    3.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.7367    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    3.0030    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.9374    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    4.4351    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.6108    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    5.2680    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    2.1185    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.2640    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    3.0942    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    4.5134   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.5064   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.6884   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.8319   -5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.8318   -4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -4.6665   -6.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -5.8391   -7.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.4405   -9.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.7813   -7.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.1530    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.6964   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -4.2510   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -3.5747   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -4.9663   -5.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -6.7944   -6.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -8.3669   -5.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -6.3870   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.5624    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    3.7263    2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    3.0566    5.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    5.3585    7.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.1115    7.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    7.4578    6.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.4216    3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    4.0684    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.3727    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  2  0  0  0  0
 12  8  1  0  0  0  0
 28 27  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
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 40 54  1  0  0  0  0
 39 32  1  0  0  0  0
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  5  7  1  0  0  0  0
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 18 19  2  0  0  0  0
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 32 33  2  0  0  0  0
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M  END

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    4.4876    3.5633    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    4.0050    1.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6050    4.8433    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.7986    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.2369    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    4.3515    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2081   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.5379   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700    3.4453   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    3.7230   -2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8009   -2.1387   -5.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0995   -4.2641   -7.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -5.2989   -8.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.4453   -7.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -3.6908   -8.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9414    5.4578    6.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1751    6.5913    6.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    7.5675    6.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    5.7511    5.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    5.9454    4.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    4.7496    4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.6916    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.7199    3.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4941    3.0030    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192121523D          

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M  END
> <DATABASE_ID>
NP0027828

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H34O19/c1-18(38)14-31(48)56-35(37(51)52)33(54-29(46)12-6-20-3-9-23(40)26(43)16-20)32(53-28(45)11-5-19-2-8-22(39)25(42)15-19)34(36(49)50)55-30(47)13-7-21-4-10-24(41)27(44)17-21/h2-13,15-18,32-35,38-44H,14H2,1H3,(H,49,50)(H,51,52)/b11-5+,12-6+,13-7+/t18-,32-,33-,34-,35+/m0/s1

> <INCHI_KEY>
FJCOTRVRFQSFDP-YVFVATBNSA-N

> <FORMULA>
C37H34O19

> <MOLECULAR_WEIGHT>
782.66

> <EXACT_MASS>
782.169428875

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
75.77206589722593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-2,3,4-tris({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-{[(3S)-3-hydroxybutanoyl]oxy}hexanedioic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.468275576666666

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4668844047488325

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.813168747540251

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283761281039237

> <JCHEM_POLAR_SURFACE_AREA>
321.40999999999997

> <JCHEM_REFRACTIVITY>
188.69880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-2,3,4-tris({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-{[(3S)-3-hydroxybutanoyl]oxy}hexanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
    4.4876    3.5633    1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768    4.0050    1.2185 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6050    4.8433    2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.7986    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    3.2369    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    4.3515    0.7709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    2.2081   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    2.5379   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700    3.4453   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    3.7230   -2.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    3.9618   -1.9830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.2515   -0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3839    0.6583   -1.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    0.4387   -3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3580    0.8531   -3.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -0.4862   -3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779   -1.0894   -4.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -2.1387   -5.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.9701   -5.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -4.0313   -6.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -4.2641   -7.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -5.2989   -8.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800   -3.4453   -7.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172   -3.6908   -8.9606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.3904   -7.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9296    0.1222    0.2748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6708   -0.9892   -0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9885   -2.1495   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940   -2.4165   -0.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -2.9951   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -4.0238   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -4.8747   -3.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021   -4.5021   -3.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -5.2907   -4.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5473   -6.4563   -5.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9029   -7.2542   -6.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -6.8394   -4.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -7.9836   -4.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -6.0631   -3.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    0.4530    1.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9690    1.6663    2.1470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    2.1038    3.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4059    1.6344    3.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    3.2255    3.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    3.5636    5.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754    4.6106    5.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    5.4578    6.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    6.4513    7.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751    6.5913    6.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0261    7.5675    6.8361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    5.7511    5.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    5.9454    4.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    4.7496    4.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -0.6916    2.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722   -0.7199    3.3857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.7367    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    3.0030    2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    2.9374    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    4.4351    1.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.6108    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    5.2680    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    2.1185    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.2640    1.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238    3.0942    0.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318    4.5134   -2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    1.5064   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.6884   -3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320   -0.8319   -5.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -2.8318   -4.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -4.6665   -6.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -5.8391   -7.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -4.4405   -9.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972   -1.7813   -7.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -0.1530    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668   -2.6964   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -4.2510   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344   -3.5747   -3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -4.9663   -5.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008   -6.7944   -6.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -8.3669   -5.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -6.3870   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.5624    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    3.7263    2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    3.0566    5.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    5.3585    7.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    7.1115    7.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    7.4578    6.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.4216    3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    4.0684    4.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -2.3727    3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  2  0
 12  8  1  0
 28 27  1  0
 12 26  1  0
 26 27  1  0
 26 40  1  0
 28 29  2  0
 40 54  1  0
 39 32  1  0
 40 41  1  0
  5  7  1  0
 41 42  1  0
 18 19  2  0
 42 44  1  0
 32 33  2  0
 44 45  2  0
 19 20  1  0
 42 43  2  0
  2  4  1  0
 45 46  1  0
 20 21  2  0
 46 53  2  0
 33 34  1  0
 53 51  1  0
 21 23  1  0
 51 49  2  0
 34 35  2  0
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 23 25  2  0
 48 47  2  0
 47 46  1  0
 25 18  1  0
  8  9  1  0
  8  7  1  0
  2  1  1  0
  5  6  2  0
 18 17  1  0
  2  3  1  0
 32 31  1  0
  9 11  1  0
 17 16  2  0
  9 10  2  0
 35 37  1  0
 54 56  1  0
 16 14  1  0
 54 55  2  0
 31 30  2  0
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 14 15  2  0
 51 52  1  0
  4  5  1  0
 23 24  1  0
 14 13  1  0
 21 22  1  0
 30 28  1  0
 37 38  1  0
 12 13  1  0
 35 36  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  6
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 33 77  1  0
 34 78  1  0
 31 76  1  0
 30 75  1  0
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 20 70  1  0
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 16 67  1  0
 12 66  1  6
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 26 74  1  1
 40 82  1  6
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 45 84  1  0
 53 89  1  0
 48 86  1  0
 47 85  1  0
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 38 80  1  0
 36 79  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.488   3.563   1.580  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.077   4.005   1.218  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.605   4.843   2.282  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.153   2.799   1.039  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.790   3.237   0.574  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.321   4.351   0.771  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.124   2.208  -0.019  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.204   2.538  -0.462  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.170   3.445  -1.689  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.193   3.723  -2.367  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.381   3.962  -1.983  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.980   1.252  -0.794  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.384   0.658  -1.993  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.218   0.439  -3.040  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.358   0.853  -3.155  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.547  -0.486  -3.975  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.278  -1.089  -4.925  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.801  -2.139  -5.840  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.707  -2.970  -5.539  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.353  -4.031  -6.382  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.099  -4.264  -7.527  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.821  -5.299  -8.376  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.180  -3.445  -7.837  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.917  -3.691  -8.961  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.537  -2.390  -7.007  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.930   0.122   0.275  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.671  -0.989  -0.314  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.988  -2.150  -0.480  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.894  -2.417  -0.016  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.751  -2.995  -1.421  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.129  -4.024  -2.017  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.688  -4.875  -3.082  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.802  -4.502  -3.855  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.234  -5.291  -4.929  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.547  -6.456  -5.233  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.903  -7.254  -6.284  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.450  -6.839  -4.470  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.772  -7.984  -4.784  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.015  -6.063  -3.404  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.549   0.453   1.645  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.969   1.666   2.147  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.463   2.104   3.334  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.406   1.634   3.943  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.612   3.225   3.761  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.503   3.564   5.054  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.575   4.611   5.505  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.941   5.458   6.561  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.065   6.451   7.011  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.175   6.591   6.405  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.026   7.567   6.836  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.556   5.751   5.364  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.783   5.945   4.791  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.698   4.750   4.928  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.207  -0.692   2.600  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.272  -0.720   3.386  0.00  0.00           O+0
HETATM   56  O   UNK     0      -3.054  -1.737   2.508  0.00  0.00           O+0
HETATM   57  H   UNK     0       4.494   3.003   2.522  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.923   2.937   0.795  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.134   4.435   1.730  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.110   4.611   0.305  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.789   5.268   1.931  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.577   2.119   0.292  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.019   2.264   1.986  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.724   3.094   0.326  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.232   4.513  -2.781  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.030   1.506  -0.982  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.498  -0.688  -3.806  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.332  -0.832  -5.031  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.135  -2.832  -4.626  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.485  -4.667  -6.113  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.122  -5.839  -7.966  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.458  -4.441  -9.390  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.397  -1.781  -7.272  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.875  -0.153   0.410  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.767  -2.696  -1.639  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.098  -4.251  -1.741  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.334  -3.575  -3.661  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.087  -4.966  -5.517  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.601  -6.794  -6.783  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.279  -8.367  -5.528  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.144  -6.387  -2.841  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.638   0.562   1.573  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.048   3.726   2.985  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.086   3.057   5.820  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.914   5.359   7.038  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.350   7.112   7.825  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.821   7.458   6.276  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.827   5.422   3.959  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.023   4.068   4.149  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.718  -2.373   3.176  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    4    1    3   60                                             
CONECT    3    2   61                                                       
CONECT    4    2    5   62   63                                             
CONECT    5    7    6    4                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   12    9    7   64                                             
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   65                                                       
CONECT   12    8   26   13   66                                             
CONECT   13   14   12                                                       
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   17   14   67                                                  
CONECT   17   18   16   68                                                  
CONECT   18   19   25   17                                                  
CONECT   19   18   20   69                                                  
CONECT   20   19   21   70                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   71                                                       
CONECT   23   21   25   24                                                  
CONECT   24   23   72                                                       
CONECT   25   23   18   73                                                  
CONECT   26   12   27   40   74                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   31   28   75                                                  
CONECT   31   32   30   76                                                  
CONECT   32   39   33   31                                                  
CONECT   33   32   34   77                                                  
CONECT   34   33   35   78                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   79                                                       
CONECT   37   39   35   38                                                  
CONECT   38   37   80                                                       
CONECT   39   37   32   81                                                  
CONECT   40   26   54   41   82                                             
CONECT   41   40   42                                                       
CONECT   42   41   44   43                                                  
CONECT   43   42                                                            
CONECT   44   42   45   83                                                  
CONECT   45   44   46   84                                                  
CONECT   46   45   53   47                                                  
CONECT   47   48   46   85                                                  
CONECT   48   49   47   86                                                  
CONECT   49   51   48   50                                                  
CONECT   50   49   87                                                       
CONECT   51   53   49   52                                                  
CONECT   52   51   88                                                       
CONECT   53   46   51   89                                                  
CONECT   54   40   56   55                                                  
CONECT   55   54                                                            
CONECT   56   54   90                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    8                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   47                                                            
CONECT   86   48                                                            
CONECT   87   50                                                            
CONECT   88   52                                                            
CONECT   89   53                                                            
CONECT   90   56                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
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 48 86  1  0
 47 85  1  0
  3 61  1  0
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 24 72  1  0
 22 71  1  0
 38 80  1  0
 36 79  1  0
M  END

View in JSmol

Synonyms

Value	Source
Leontopodate	Generator

Chemical Formula

C₃₇H₃₄O₁₉

Average Mass

782.6600 Da

Monoisotopic Mass

782.16943 Da

IUPAC Name

(2S,3S,4S,5R)-2,3,4-tris({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-{[(3S)-3-hydroxybutanoyl]oxy}hexanedioic acid

Traditional Name

(2S,3S,4S,5R)-2,3,4-tris({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-5-{[(3S)-3-hydroxybutanoyl]oxy}hexanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H34O19/c1-18(38)14-31(48)56-35(37(51)52)33(54-29(46)12-6-20-3-9-23(40)26(43)16-20)32(53-28(45)11-5-19-2-8-22(39)25(42)15-19)34(36(49)50)55-30(47)13-7-21-4-10-24(41)27(44)17-21/h2-13,15-18,32-35,38-44H,14H2,1H3,(H,49,50)(H,51,52)/b11-5+,12-6+,13-7+/t18-,32-,33-,34-,35+/m0/s1

InChI Key

FJCOTRVRFQSFDP-YVFVATBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leontopodium alpinum	JEOL database	Schwaiger, S., et al, Tetrahedron 61, 4621 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Glucuronic acid or derivatives
Gluconic_acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Hydroxy acid
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.59	ALOGPS
logP	4.47	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	321.41 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	188.7 m³·mol⁻¹	ChemAxon
Polarizability	75.77 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

Not Available

Chemspider ID

9495234

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11320277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marlot L, Batteau M, Escofet MC, Nuccio S, Coquoin V, De Vaumas R, Faure K: Two-dimensional multi-heart cutting centrifugal partition chromatography-liquid chromatography for the preparative isolation of antioxidants from Edelweiss plant. J Chromatogr A. 2017 Jun 30;1504:55-63. doi: 10.1016/j.chroma.2017.04.056. Epub 2017 Apr 27. [PubMed:28515006 ]
Daniela L, Alla P, Maurelli R, Elena D, Giovanna P, Vladimir K, Roberto DT, Chiara de L, Saveria P, Liudmila K: Anti-inflammatory effects of concentrated ethanol extracts of Edelweiss (Leontopodium alpinum Cass.) callus cultures towards human keratinocytes and endothelial cells. Mediators Inflamm. 2012;2012:498373. doi: 10.1155/2012/498373. Epub 2012 Oct 10. [PubMed:23093820 ]
Ganzera M, Greifeneder V, Schwaiger S, Stuppner H: Chemical profiling of Edelweiss (Leontopodium alpinum Cass.) extracts by micellar electrokinetic capillary chromatography. Fitoterapia. 2012 Dec;83(8):1680-6. doi: 10.1016/j.fitote.2012.09.023. Epub 2012 Oct 4. [PubMed:23041520 ]
Costa S, Schwaiger S, Cervellati R, Stuppner H, Speroni E, Guerra MC: In vitro evaluation of the chemoprotective action mechanisms of leontopodic acid against aflatoxin B1 and deoxynivalenol-induced cell damage. J Appl Toxicol. 2009 Jan;29(1):7-14. doi: 10.1002/jat.1372. [PubMed:18636399 ]
Schwaiger S, Seger C, Wiesbauer B, Schneider P, Ellmerer EP, Sturm S, Stuppner H: Development of an HPLC-PAD-MS assay for the identification and quantification of major phenolic edelweiss (Leontopodium alpium Cass.) constituents. Phytochem Anal. 2006 Sep-Oct;17(5):291-8. doi: 10.1002/pca.917. [PubMed:17019930 ]
Schwaiger, S., et al. (2005). Schwaiger, S., et al, Tetrahedron 61, 4621 (2005). Tetrahedron.

Showing NP-Card for leontopodic acid (NP0027828)

MOL for NP0027828 (leontopodic acid)

3D MOL for NP0027828 (leontopodic acid)

3D SDF for NP0027828 (leontopodic acid)

3D-SDF for NP0027828 (leontopodic acid)

PDB for NP0027828 (leontopodic acid)

3D PDB for NP0027828 (leontopodic acid)

SMILES for NP0027828 (leontopodic acid)

INCHI for NP0027828 (leontopodic acid)

Structure for NP0027828 (leontopodic acid)

3D Structure for NP0027828 (leontopodic acid)