NP-MRD: Showing NP-Card for Erythrolic acid C (NP0010678)

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Record Information

Version

1.0

Created at

2021-01-05 20:06:58 UTC

Updated at

2021-07-15 17:06:46 UTC

NP-MRD ID

NP0010678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erythrolic acid C

Provided By

NPAtlas

Description

4-Hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Erythrolic acid C is found in Erythrobacter sp. It was first documented in 2012 (PMID: 22384985). Based on a literature review very few articles have been published on 4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107403D          

 62 63  0  0  0  0            999 V2000
    2.5316    1.7368    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.4450    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.1846   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1222   -1.2810 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8007    0.4959   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    0.8317    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    0.2405    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.6020    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.4594    2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943    0.0053    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.6959   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.0315   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531   -0.4419   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.7903   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.5221    0.3764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0413    0.1329    0.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7948    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.1847   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.7005   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.1090   -0.0411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4337   -1.4905   -0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6306   -0.2433    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5140   -0.4755    1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    0.4801    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1660    0.6762   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.2830    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9967    0.8849    1.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9917    1.8359    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.5528    2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.7325    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.0040    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.5067    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6442    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7788   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2700   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.1043   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.5722    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -0.9815    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -1.1696   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7790   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.4580   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -1.4566   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.7754    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.6282   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9596    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.1929    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.5952   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.4728   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6108   -1.3925   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4006    1.3335    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
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 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    2.4647    0.4450    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6592    0.6020    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.4594    2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943    0.0053    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242107403D          

 62 63  0  0  0  0            999 V2000
    2.5316    1.7368    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4337   -1.4905   -0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6306   -0.2433    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5140   -0.4755    1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    0.4801    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1660    0.6762   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.2830    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9967    0.8849    1.2064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9917    1.8359    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.5528    2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.7325    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.0040    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.5067    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6442    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7788   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2700   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.1043   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.5722    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -0.9815    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -1.1696   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7790   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.4580   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -1.4566   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.7754    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.6282   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9596    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.1929    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.5952   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.4728   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.2294   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.4461    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.0189   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -2.2515    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -1.3925   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.4408    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.3236    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.8385   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.5888   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -0.1589   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.8525    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -0.9172    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    0.5979    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006    1.3335    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 13  5  1  0  0  0  0
 30 24  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  6  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010678

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1

> <INCHI_KEY>
YRNRZLZDGLUALE-GWGVGFAESA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.514

> <EXACT_MASS>
416.21988875

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34925982736696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
4.546140560666668

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475147940105

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.34791424858202

> <JCHEM_PKA_STRONGEST_BASIC>
-3.249994777854587

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
116.78889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    2.5316    1.7368    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.4450    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.1846   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1222   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    0.4959   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    0.8317    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    0.2405    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.6020    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.4594    2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943    0.0053    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.6959   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.0315   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531   -0.4419   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.7903   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.5221    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.1329    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7948    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.1847   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.7005   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.1090   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.4905   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.2433    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5140   -0.4755    1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    0.4801    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1660    0.6762   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.2830    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.8849    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917    1.8359    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.5528    2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.7325    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.0040    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.5067    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6442    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7788   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2700   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.1043   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.5722    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -0.9815    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -1.1696   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7790   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.4580   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -1.4566   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.7754    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.6282   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9596    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.1929    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.5952   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.4728   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.2294   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.4461    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.0189   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -2.2515    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -1.3925   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.4408    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.3236    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.8385   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.5888   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -0.1589   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.8525    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -0.9172    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    0.5979    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006    1.3335    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 13  5  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  6
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.532   1.737   0.776  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.465   0.445   0.035  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.363   0.185  -0.909  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.459   1.122  -1.281  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.801   0.496  -1.067  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.590   0.832   0.009  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.824   0.241   0.187  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.659   0.602   1.333  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.247   1.459   2.160  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.894   0.005   1.508  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.276  -0.696  -0.718  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.486  -1.032  -1.794  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.253  -0.442  -1.973  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.463  -0.790  -3.066  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.383  -0.522   0.376  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.041   0.133   0.138  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.074  -0.795   0.466  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.976  -1.185  -0.428  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.911  -0.701  -1.830  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.069  -2.109  -0.041  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.434  -1.490  -0.259  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.631  -0.243   0.532  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.514  -0.476   1.900  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.897   0.480   0.242  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.166   0.676  -1.220  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.083  -0.283   0.817  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.997   0.885   1.206  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.992   1.836   1.760  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.184   2.553   2.776  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.888   1.732   0.935  0.00  0.00           O+0
HETATM   31  H   UNK     0       3.580   2.004   1.061  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.050   2.507   0.143  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.950   1.644   1.722  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.251  -0.779  -1.407  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.375   1.270  -2.386  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.354   2.104  -0.820  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.245   1.572   0.735  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.063  -0.982   1.368  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.261  -1.170  -0.580  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.851  -1.779  -2.514  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.732  -1.458  -3.753  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.517  -1.457  -0.192  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.468  -0.775   1.447  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.060   0.628  -0.827  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.019   0.960   0.905  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.190  -1.193   1.467  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.883  -0.595  -2.222  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.421  -1.473  -2.470  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.500   0.229  -1.992  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.938  -2.446   1.018  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.960  -3.019  -0.666  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.171  -2.252   0.128  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.611  -1.393  -1.327  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.767   0.441   0.281  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.752   0.324   2.423  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.250   0.839  -1.822  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.787   1.589  -1.330  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.786  -0.159  -1.608  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.815  -0.853   1.727  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.549  -0.917   0.036  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.761   0.598   1.929  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.401   1.333   0.276  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   15                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   38                                                       
CONECT   11    7   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14    5                                                  
CONECT   14   13   41                                                       
CONECT   15    2   16   42   43                                             
CONECT   16   15   17   44   45                                             
CONECT   17   16   18   46                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   47   48   49                                             
CONECT   20   18   21   50   51                                             
CONECT   21   20   22   52   53                                             
CONECT   22   21   23   24   54                                             
CONECT   23   22   55                                                       
CONECT   24   22   25   26   30                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   27   59   60                                             
CONECT   27   26   28   61   62                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   24                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
    2.5316    1.7368    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647    0.4450    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    0.1846   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4586    1.1222   -1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    0.4959   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    0.8317    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245    0.2405    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6592    0.6020    1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2466    1.4594    2.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8943    0.0053    1.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -0.6959   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4861   -1.0315   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2531   -0.4419   -1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -0.7903   -3.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.5221    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.1329    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.7948    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -1.1847   -0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.7005   -1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -2.1090   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337   -1.4905   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -0.2433    0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5140   -0.4755    1.8995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    0.4801    0.2415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1660    0.6762   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0829   -0.2830    0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    0.8849    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917    1.8359    1.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    2.5528    2.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    1.7325    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    2.0040    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.5067    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.6442    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505   -0.7788   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2700   -2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    2.1043   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    1.5722    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -0.9815    1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2605   -1.1696   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7790   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7321   -1.4580   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5173   -1.4566   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.7754    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.6282   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    0.9596    0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.1929    1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -0.5952   -2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210   -1.4728   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.2294   -1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.4461    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -3.0189   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -2.2515    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6108   -1.3925   -1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    0.4408    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    0.3236    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.8385   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7867    1.5888   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856   -0.1589   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.8525    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5486   -0.9172    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7605    0.5979    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4006    1.3335    0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 13  5  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  6
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-Hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoate	Generator
Erythrolate C	Generator

Chemical Formula

C₂₄H₃₂O₆

Average Mass

416.5140 Da

Monoisotopic Mass

416.21989 Da

IUPAC Name

4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid

Traditional Name

4-hydroxy-3-[(2E,6E,10S)-10-hydroxy-3,7-dimethyl-10-[(2R)-2-methyl-5-oxooxolan-2-yl]deca-2,6-dien-1-yl]benzoic acid

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC[C@H](O)[C@@]1(C)CCC(=O)O1)=C/CC1=C(O)C=CC(=C1)C(O)=O

InChI Identifier

InChI=1S/C24H32O6/c1-16(7-9-18-15-19(23(28)29)10-11-20(18)25)5-4-6-17(2)8-12-21(26)24(3)14-13-22(27)30-24/h6-7,10-11,15,21,25-26H,4-5,8-9,12-14H2,1-3H3,(H,28,29)/b16-7+,17-6+/t21-,24+/m0/s1

InChI Key

YRNRZLZDGLUALE-GWGVGFAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Erythrobacter sp.	NPAtlas	22384985

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Hydroxybenzoic acid
Fatty alcohol
Benzoic acid or derivatives
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Gamma butyrolactone
Oxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.12	ALOGPS
logP	4.55	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.79 m³·mol⁻¹	ChemAxon
Polarizability	46.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015485

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29214672

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57379059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hu Y, Legako AG, Espindola AP, MacMillan JB: Erythrolic acids A-E, meroterpenoids from a marine-derived Erythrobacter sp. J Org Chem. 2012 Apr 6;77(7):3401-7. doi: 10.1021/jo300197z. Epub 2012 Mar 12. [PubMed:22384985 ]

Showing NP-Card for Erythrolic acid C (NP0010678)

MOL for NP0010678 (Erythrolic acid C)

3D MOL for NP0010678 (Erythrolic acid C)

3D SDF for NP0010678 (Erythrolic acid C)

3D-SDF for NP0010678 (Erythrolic acid C)

PDB for NP0010678 (Erythrolic acid C)

3D PDB for NP0010678 (Erythrolic acid C)

SMILES for NP0010678 (Erythrolic acid C)

INCHI for NP0010678 (Erythrolic acid C)

Structure for NP0010678 (Erythrolic acid C)

3D Structure for NP0010678 (Erythrolic acid C)