NP-MRD: Showing NP-Card for calodryobalanoic acid (NP0041635)

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Record Information

Version

2.0

Created at

2021-06-20 23:29:57 UTC

Updated at

2021-06-30 00:16:16 UTC

NP-MRD ID

NP0041635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

calodryobalanoic acid

Provided By

JEOL Database JEOL Logo

Description

calodryobalanoic acid is found in Calophyllum dryobalanoides. calodryobalanoic acid was first documented in 2012 (Ha, L. D., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101293D          

 57 59  0  0  0  0            999 V2000
   -4.1581    2.6982   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.0671   -2.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2083    2.2164   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.5755   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.4286   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.8044   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.6477   -3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.3334   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.4937   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.1097   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.2396    0.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022    0.6692    0.7519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9703   -0.7326    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0736   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.6388    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    2.6979    1.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3380    3.3155    1.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5349    4.7176    2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.5262    2.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.1224    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.8266    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4005   -2.2126    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4113    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.8495    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.2966   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.9764   -3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.8774   -4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    2.6921   -3.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6118    4.1915   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.1609   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1239    3.7355   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.9940   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.0475   -4.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.6392    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.6555    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.2827    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.4914    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3372    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.7028    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1524   -2.9791    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2632    2.4948   -4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    4.7575   -3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2311    4.4397   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  1  0  0  0
  8 25  1  0  0  0  0
 21 23  1  0  0  0  0
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 16 17  1  0  0  0  0
  5  4  2  0  0  0  0
 26 27  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  9 10  2  0  0  0  0
 11 35  1  1  0  0  0
 10  4  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 17 19  1  0  0  0  0
  5 26  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  2 28  1  0  0  0  0
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  2 33  1  6  0  0  0
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 15 38  1  0  0  0  0
M  END

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.1581    2.6982   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.0671   -2.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0018    1.5755   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4936    0.3334   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.4937   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.1097   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.2396    0.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022    0.6692    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.7326    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0736   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5963   -2.4914    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3372    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.7028    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212101293D          

 57 59  0  0  0  0            999 V2000
   -4.1581    2.6982   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.0671   -2.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2083    2.2164   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.5755   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0008    0.6477   -3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1886    0.6392    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.6555    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.2827    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.4914    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3372    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.7028    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.3783    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.3820    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    4.6984    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.1444    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.7302    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.2055    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.9791    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -2.5149    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -1.1008    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.3728    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.5968    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.3565    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.3300   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    2.4948   -4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    4.7575   -3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.5476   -4.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    4.4397   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0  0  0  0
 21 22  1  1  0  0  0
  8 25  1  0  0  0  0
 21 23  1  0  0  0  0
 25 24  2  0  0  0  0
 10 11  1  0  0  0  0
 24 21  1  0  0  0  0
 11 16  1  0  0  0  0
 21 20  1  0  0  0  0
 16 17  1  0  0  0  0
  5  4  2  0  0  0  0
 26 27  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  9 10  2  0  0  0  0
 11 35  1  1  0  0  0
 10  4  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 17 19  1  0  0  0  0
  5 26  1  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
 13 15  1  0  0  0  0
  2 28  1  0  0  0  0
 13 14  2  0  0  0  0
 28 26  1  0  0  0  0
 17 41  1  6  0  0  0
 25 53  1  0  0  0  0
 24 52  1  0  0  0  0
  2 33  1  6  0  0  0
 28 54  1  6  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
  7 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 19 45  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(C1=C2OC(C([H])=C([H])C2=C(O[H])C2=C1O[C@@]([H])(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-10(23)8-13(9-15(24)25)16-20-14(6-7-22(4,5)29-20)19(27)17-18(26)11(2)12(3)28-21(16)17/h6-7,10-13,23,27H,8-9H2,1-5H3,(H,24,25)/t10-,11-,12+,13+/m1/s1

> <INCHI_KEY>
GWJFZUCGTPBCOE-NDBYEHHHSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42062209032734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R)-5-hydroxy-3-[(5S,6R)-9-hydroxy-5,6,13,13-tetramethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-2-yl]hexanoic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.3119843349999996

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556471380573445

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9253521752370975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.517677542049335

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
107.83760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R)-5-hydroxy-3-[(5S,6R)-9-hydroxy-5,6,13,13-tetramethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-2-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.1581    2.6982   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.0671   -2.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2083    2.2164   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.5755   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.4286   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.8044   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.6477   -3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.3334   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.4937   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.1097   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.2396    0.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022    0.6692    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.7326    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0736   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.6388    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    2.6979    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    3.3155    1.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5349    4.7176    2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.5262    2.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.1224    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.8266    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4005   -2.2126    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4113    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.8495    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.2966   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.9764   -3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.8774   -4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    2.6921   -3.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6118    4.1915   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.1609   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    2.6674   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    3.7355   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.9940   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.0475   -4.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.6392    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.6555    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.2827    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.4914    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3372    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.7028    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.3783    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.3820    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    4.6984    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.1444    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.7302    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.2055    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.9791    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -2.5149    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -1.1008    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.3728    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.5968    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.3565    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.3300   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    2.4948   -4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    4.7575   -3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.5476   -4.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    4.4397   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0
 21 22  1  1
  8 25  1  0
 21 23  1  0
 25 24  2  0
 10 11  1  0
 24 21  1  0
 11 16  1  0
 21 20  1  0
 16 17  1  0
  5  4  2  0
 26 27  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  1  1  0
 28 29  1  0
  9 10  2  0
 11 35  1  1
 10  4  1  0
 11 12  1  0
  9  8  1  0
 17 19  1  0
  5 26  1  0
 17 18  1  0
  4  3  1  0
 12 13  1  0
  3  2  1  0
 13 15  1  0
  2 28  1  0
 13 14  2  0
 28 26  1  0
 17 41  1  6
 25 53  1  0
 24 52  1  0
  2 33  1  6
 28 54  1  6
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 16 39  1  0
 16 40  1  0
  7 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 12 36  1  0
 12 37  1  0
 19 45  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 15 38  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.158   2.698  -2.927  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.770   2.067  -2.951  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.208   2.216  -1.640  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.002   1.575  -1.504  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.124   1.429  -2.587  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.117   0.804  -2.411  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001   0.648  -3.454  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.494   0.333  -1.147  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.612   0.494  -0.065  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.652   1.110  -0.223  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.589   1.240   0.983  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.002   0.669   0.752  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.970  -0.733   0.214  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.257  -1.074  -0.922  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.581  -1.639   1.129  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.682   2.698   1.491  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.338   3.316   1.906  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.535   4.718   2.467  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.280   2.526   2.917  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.959   0.122   1.212  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.031  -0.827   1.392  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.401  -2.213   1.569  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.735  -0.411   2.690  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.034  -0.850   0.269  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.792  -0.297  -0.923  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.522   1.976  -3.905  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.242   1.877  -4.864  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.848   2.692  -3.998  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   4.191  -3.834  0.00  0.00           C+0
HETATM   30  H   UNK     0      -4.801   2.161  -2.221  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.628   2.667  -3.914  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.124   3.736  -2.578  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.901   0.994  -3.155  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.607   1.048  -4.262  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.189   0.639   1.809  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.567   0.656   1.693  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.599   1.283   0.070  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.596  -2.491   0.646  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.152   3.337   0.734  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.349   2.703   2.364  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.347   3.378   1.053  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.992   5.382   1.728  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.167   4.698   3.362  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.427   5.144   2.772  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.638   1.730   2.479  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.667  -2.205   2.384  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.152  -2.979   1.786  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.854  -2.515   0.668  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.543  -1.101   2.959  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.024  -0.373   3.524  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.157   0.597   2.600  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.981  -1.357   0.436  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.516  -0.330  -1.729  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.263   2.495  -4.994  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.534   4.758  -3.999  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.873   4.548  -4.561  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.231   4.440  -2.838  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   28   33                                             
CONECT    3    4    2                                                       
CONECT    4    5   10    3                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   34                                                       
CONECT    8   25    6    9                                                  
CONECT    9   20   10    8                                                  
CONECT   10   11    9    4                                                  
CONECT   11   10   16   35   12                                             
CONECT   12   11   13   36   37                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   38                                                       
CONECT   16   11   17   39   40                                             
CONECT   17   16   19   18   41                                             
CONECT   18   17   42   43   44                                             
CONECT   19   17   45                                                       
CONECT   20    9   21                                                       
CONECT   21   22   23   24   20                                             
CONECT   22   21   46   47   48                                             
CONECT   23   21   49   50   51                                             
CONECT   24   25   21   52                                                  
CONECT   25    8   24   53                                                  
CONECT   26   27    5   28                                                  
CONECT   27   26                                                            
CONECT   28   29    2   26   54                                             
CONECT   29   28   55   56   57                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    7                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
   -4.1581    2.6982   -2.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702    2.0671   -2.9511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2083    2.2164   -1.6402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.5755   -1.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1238    1.4286   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1174    0.8044   -2.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    0.6477   -3.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936    0.3334   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123    0.4937   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6517    1.1097   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.2396    0.9833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022    0.6692    0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -0.7326    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575   -1.0736   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.6388    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819    2.6979    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380    3.3155    1.9056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5349    4.7176    2.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.5262    2.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    0.1224    1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313   -0.8266    1.3922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4005   -2.2126    1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.4113    2.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341   -0.8495    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -0.2966   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    1.9764   -3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.8774   -4.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484    2.6921   -3.9975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6118    4.1915   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8014    2.1609   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6278    2.6674   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    3.7355   -2.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011    0.9940   -3.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6069    1.0475   -4.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.6392    1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.6555    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    1.2827    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -2.4914    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    3.3372    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    2.7028    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    3.3783    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    5.3820    1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668    4.6984    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    5.1444    2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    1.7302    2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.2055    2.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524   -2.9791    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -2.5149    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -1.1008    2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.3728    3.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.5968    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806   -1.3565    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.3300   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    2.4948   -4.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    4.7575   -3.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    4.5476   -4.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2311    4.4397   -2.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 20  1  0
 21 22  1  1
  8 25  1  0
 21 23  1  0
 25 24  2  0
 10 11  1  0
 24 21  1  0
 11 16  1  0
 21 20  1  0
 16 17  1  0
  5  4  2  0
 26 27  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  2  1  1  0
 28 29  1  0
  9 10  2  0
 11 35  1  1
 10  4  1  0
 11 12  1  0
  9  8  1  0
 17 19  1  0
  5 26  1  0
 17 18  1  0
  4  3  1  0
 12 13  1  0
  3  2  1  0
 13 15  1  0
  2 28  1  0
 13 14  2  0
 28 26  1  0
 17 41  1  6
 25 53  1  0
 24 52  1  0
  2 33  1  6
 28 54  1  6
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 16 39  1  0
 16 40  1  0
  7 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
 12 36  1  0
 12 37  1  0
 19 45  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 15 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

(3S,5R)-5-hydroxy-3-[(5S,6R)-9-hydroxy-5,6,13,13-tetramethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-2-yl]hexanoic acid

Traditional Name

(3S,5R)-5-hydroxy-3-[(5S,6R)-9-hydroxy-5,6,13,13-tetramethyl-7-oxo-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9,11-tetraen-2-yl]hexanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@@]([H])(C1=C2OC(C([H])=C([H])C2=C(O[H])C2=C1O[C@@]([H])(C([H])([H])[H])[C@]([H])(C2=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O7/c1-10(23)8-13(9-15(24)25)16-20-14(6-7-22(4,5)29-20)19(27)17-18(26)11(2)12(3)28-21(16)17/h6-7,10-13,23,27H,8-9H2,1-5H3,(H,24,25)/t10-,11-,12+,13+/m1/s1

InChI Key

GWJFZUCGTPBCOE-NDBYEHHHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Calophyllum dryobalanoides	JEOL database	Ha, L. D., et al, Phytochem. Lett. 5, 287 (2012)

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	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.69	ALOGPS
logP	3.31	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.84 m³·mol⁻¹	ChemAxon
Polarizability	42.42 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Ha, L. D., et al. (2012). Ha, L. D., et al, Phytochem. Lett. 5, 287 (2012). Phytochem..

Showing NP-Card for calodryobalanoic acid (NP0041635)

MOL for NP0041635 (calodryobalanoic acid)

3D MOL for NP0041635 (calodryobalanoic acid)

3D SDF for NP0041635 (calodryobalanoic acid)

3D-SDF for NP0041635 (calodryobalanoic acid)

PDB for NP0041635 (calodryobalanoic acid)

3D PDB for NP0041635 (calodryobalanoic acid)

SMILES for NP0041635 (calodryobalanoic acid)

INCHI for NP0041635 (calodryobalanoic acid)

Structure for NP0041635 (calodryobalanoic acid)

3D Structure for NP0041635 (calodryobalanoic acid)