NP-MRD: Showing NP-Card for ekeberin D1 (NP0033501)

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Record Information

Version

2.0

Created at

2021-06-20 17:30:31 UTC

Updated at

2021-06-30 00:03:18 UTC

NP-MRD ID

NP0033501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ekeberin D1

Provided By

JEOL Database JEOL Logo

Description

(3R,22R)-2,6,10,15,19,23-Hexamethyltetracosa-6,10,14,18-tetraene-2,3,22,23-tetraol 3-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. ekeberin D1 is found in Ekebergia capensis. ekeberin D1 was first documented in 2008 (Murata, T., et al.). Based on a literature review very few articles have been published on (3R,22R)-2,6,10,15,19,23-Hexamethyltetracosa-6,10,14,18-tetraene-2,3,22,23-tetraol 3-acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119303D          

 93 92  0  0  0  0            999 V2000
    4.0152   -2.0913   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.9790   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -4.1303   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.3149   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -3.0315   -1.1249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0139   -2.1465   -2.2382 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9580   -2.0404   -3.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4491   -1.0587   -4.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -1.4813   -5.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0909   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.2186   -5.6426 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5072    2.5360   -4.8929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7534    3.1726   -4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    3.8974   -5.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.0815   -2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.6193   -2.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7587    4.6929   -1.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0858    4.1125    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    4.2048    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    4.9827    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.5194    2.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4507    2.4264    3.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5843    1.7065    4.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.3793    4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.6687    3.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.1487    5.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9304   -0.1461    5.0281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2438   -1.1332    3.8998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9779   -2.4644    4.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.0741    3.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7555   -1.2969    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    0.2268    2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.1673    2.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -3.2816    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6449   -4.0179   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -4.0759    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.0206    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -1.8696    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.1695   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.6028   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -3.9971   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.1387   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -2.5568   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -3.0268   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -1.7416   -3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7135   -2.5264   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -0.8987   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.2697   -4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.9876   -6.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.3415   -6.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    3.2545   -5.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    2.3664   -4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4132    4.4941   -4.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    3.1845   -5.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.5236   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.7798   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    4.0451   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    5.2410   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    5.4228   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    3.5526   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    5.6935    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    4.3024    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    5.5695    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    3.0764    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    4.2804    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    2.8781    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.7387    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.3638    4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.3311    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.2773    4.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.2507    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.4749    6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.1549    5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2231    0.8695    4.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.9678    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -3.0491    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4828    5.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.2400    4.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.3724    3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0967    3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.1812    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.3896    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.0192    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -4.9490   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -4.2644    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.3948   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1203   -3.5130    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -4.2738    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.4872    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  2  0  0  0  0
 34  5  1  0  0  0  0
  8  9  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
  7  8  1  0  0  0  0
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 35 34  1  0  0  0  0
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M  END

     RDKit          3D

 93 92  0  0  0  0  0  0  0  0999 V2000
    4.0152   -2.0913   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.9790   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -4.1303   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.3149   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -3.0315   -1.1249 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9580   -2.0404   -3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7980   -1.4813   -5.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4507    2.4264    3.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 79  1  0
M  END


  Mrv1652306202119303D          

 93 92  0  0  0  0            999 V2000
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 33 86  1  0  0  0  0
 29 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033501

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3/b24-14+,25-15+,26-18+,27-19+/t29-,30-/m1/s1

> <INCHI_KEY>
BKHZEULGRLICQT-AUAGCXQPSA-N

> <FORMULA>
C32H56O5

> <MOLECULAR_WEIGHT>
520.795

> <EXACT_MASS>
520.412774903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
62.789877780783236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl acetate

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
6.582259341666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.391918904949083

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.713126068688226

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
158.46450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 92  0  0  0  0  0  0  0  0999 V2000
    4.0152   -2.0913   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.9790   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -4.1303   -0.9534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.3149   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -3.0315   -1.1249 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0139   -2.1465   -2.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -2.0404   -3.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491   -1.0587   -4.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980   -1.4813   -5.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0909   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685    1.2186   -5.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    2.5360   -4.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    3.1726   -4.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    3.8974   -5.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.0815   -2.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593    3.6193   -2.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    4.6929   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858    4.1125    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    4.2048    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654    4.9827    1.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605    3.5194    2.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507    2.4264    3.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.7065    4.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999    0.3793    4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -0.6687    3.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.1487    5.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.1461    5.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -1.1332    3.8998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9779   -2.4644    4.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.0741    3.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7555   -1.2969    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    0.2268    2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8400   -2.1673    2.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -3.2816    0.0591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6449   -4.0179   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -4.0759    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -2.0206    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8074   -1.8696    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718   -1.1695   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -2.6028   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -3.9971   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.1387   -1.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -2.5568   -2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0803   -3.0268   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -1.7416   -3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -1.3883   -4.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -2.5264   -5.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -0.8987   -6.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    0.2697   -4.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    0.9876   -6.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.3415   -6.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    3.2545   -5.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2489    2.3664   -4.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    4.5892   -5.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    4.4941   -4.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    3.1845   -5.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    2.5236   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.7798   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160    4.0451   -2.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    5.2410   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0824    5.4228   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    3.5526   -0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484    5.6935    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    4.3024    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    5.5695    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    3.0764    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    4.2804    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    2.8781    3.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    1.7387    2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.3638    4.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.3311    3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.2773    4.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -0.2507    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.4749    6.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -1.1549    5.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -0.4136    5.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.8695    4.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.9678    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -3.0491    3.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7717   -0.4828    5.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870   -2.2400    4.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -1.3724    3.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9757    1.0967    3.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    0.1812    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.3896    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -2.0192    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -4.9490   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -4.2644    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -3.3948   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -5.0353    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -3.5130    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -4.2738    1.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -1.4872    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
 12 13  1  0
  2  3  2  0
 34  5  1  0
  8  9  1  0
 13 15  2  0
 13 14  1  0
  7  8  1  0
 18 19  2  0
 15 16  1  0
 19 21  1  0
 35 34  1  0
 21 22  1  0
 16 17  1  0
 22 23  1  0
  8 10  2  0
 23 24  2  0
 17 18  1  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
 34 36  1  0
 27 28  1  0
 10 11  1  0
 19 20  1  0
 34 37  1  1
 24 25  1  0
 28 30  1  0
  5  4  1  0
 30 31  1  0
 11 12  1  0
 30 32  1  0
  4  2  1  0
 30 33  1  6
  6  7  1  0
 28 29  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
  5 41  1  6
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 28 78  1  6
 20 63  1  0
 20 64  1  0
 20 65  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 29 79  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.015  -2.091  -0.033  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.942  -2.979  -0.585  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.118  -4.130  -0.953  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.754  -2.315  -0.598  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.604  -3.031  -1.125  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.014  -2.147  -2.238  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.958  -2.040  -3.446  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.449  -1.059  -4.487  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.798  -1.481  -5.216  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.119   0.091  -4.706  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.769   1.219  -5.643  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.507   2.536  -4.893  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.753   3.173  -4.294  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.629   3.897  -5.281  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.988   3.082  -2.969  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.159   3.619  -2.187  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.759   4.693  -1.163  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.086   4.112   0.057  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.471   4.205   1.346  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.665   4.983   1.833  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.661   3.519   2.434  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.451   2.426   3.172  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.584   1.706   4.172  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.500   0.379   4.396  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.337  -0.669   3.712  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.546  -0.149   5.455  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.930  -0.146   5.028  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.244  -1.133   3.900  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.978  -2.464   4.369  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.698  -1.074   3.353  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.756  -1.297   4.436  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.978   0.227   2.598  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.840  -2.167   2.423  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.378  -3.282   0.059  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.645  -4.018  -0.386  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.297  -4.076   1.185  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.786  -2.021   0.624  0.00  0.00           O+0
HETATM   38  H   UNK     0       3.807  -1.870   1.016  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.072  -1.169  -0.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.979  -2.603  -0.102  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.893  -3.997  -1.559  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.176  -1.139  -1.847  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.942  -2.557  -2.577  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.080  -3.027  -3.911  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.958  -1.742  -3.108  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.672  -1.388  -4.564  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.714  -2.526  -5.534  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.990  -0.899  -6.120  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.029   0.270  -4.132  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.124   0.988  -6.230  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.585   1.341  -6.364  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.051   3.255  -5.587  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.249   2.366  -4.114  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.028   4.589  -5.881  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.413   4.494  -4.812  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.111   3.184  -5.957  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.271   2.524  -2.365  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.650   2.780  -1.678  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.916   4.045  -2.852  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.664   5.241  -0.890  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.082   5.423  -1.624  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.177   3.553  -0.164  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.048   5.694   1.098  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.479   4.302   2.103  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.398   5.569   2.719  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.750   3.076   2.009  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.319   4.280   3.148  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.288   2.878   3.716  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.874   1.739   2.434  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.962   2.364   4.781  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.711  -1.331   3.108  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.859  -1.277   4.458  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.104  -0.251   3.058  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.645   0.475   6.354  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.848  -1.155   5.771  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.517  -0.414   5.916  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.223   0.870   4.741  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.561  -0.968   3.061  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.509  -3.049   3.790  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.772  -0.483   5.167  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.587  -2.240   4.968  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.755  -1.372   3.991  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.976   1.097   3.261  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.951   0.181   2.096  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.233   0.390   1.811  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.199  -2.019   1.692  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.405  -4.949  -0.909  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.276  -4.264   0.476  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.267  -3.395  -1.036  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.681  -5.035   0.824  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.120  -3.513   1.637  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.410  -4.274   1.999  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.032  -1.487   0.689  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    6    4   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    8    6   44   45                                             
CONECT    8    9    7   10                                                  
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   49                                                  
CONECT   11   10   12   50   51                                             
CONECT   12   13   11   52   53                                             
CONECT   13   12   15   14                                                  
CONECT   14   13   54   55   56                                             
CONECT   15   13   16   57                                                  
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   60   61                                             
CONECT   18   19   17   62                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   63   64   65                                             
CONECT   21   19   22   66   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   22   24   70                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   71   72   73                                             
CONECT   26   24   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   30   29   78                                             
CONECT   29   28   79                                                       
CONECT   30   28   31   32   33                                             
CONECT   31   30   80   81   82                                             
CONECT   32   30   83   84   85                                             
CONECT   33   30   86                                                       
CONECT   34    5   35   36   37                                             
CONECT   35   34   87   88   89                                             
CONECT   36   34   90   91   92                                             
CONECT   37   34   93                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  184    0
END

RDKit          3D

93 92  0  0  0  0  0  0  0  0999 V2000
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 14 56  1  0
 21 66  1  0
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 22 68  1  0
 22 69  1  0
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 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
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 20 63  1  0
 20 64  1  0
 20 65  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
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 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 29 79  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3R,22R)-2,6,10,15,19,23-Hexamethyltetracosa-6,10,14,18-tetraene-2,3,22,23-tetraol 3-acetic acid	Generator

Chemical Formula

C₃₂H₅₆O₅

Average Mass

520.7950 Da

Monoisotopic Mass

520.41277 Da

IUPAC Name

(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl acetate

Traditional Name

(3R,6E,10E,14E,18E,22R)-2,22,23-trihydroxy-2,6,10,15,19,23-hexamethyltetracosa-6,10,14,18-tetraen-3-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H56O5/c1-24(16-12-18-26(3)20-22-29(34)31(6,7)35)14-10-11-15-25(2)17-13-19-27(4)21-23-30(32(8,9)36)37-28(5)33/h14-15,18-19,29-30,34-36H,10-13,16-17,20-23H2,1-9H3/b24-14+,25-15+,26-18+,27-19+/t29-,30-/m1/s1

InChI Key

BKHZEULGRLICQT-AUAGCXQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ekebergia capensis	JEOL database	Murata, T., et al, J. Nat. Prod. 71, 167 (2008)

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	6.48	ALOGPS
logP	6.58	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	158.46 m³·mol⁻¹	ChemAxon
Polarizability	62.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24801245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murata, T., et al. (2008). Murata, T., et al, J. Nat. Prod. 71, 167 (2008) . J. Nat. Prod..

Showing NP-Card for ekeberin D1 (NP0033501)

MOL for NP0033501 (ekeberin D1)

3D MOL for NP0033501 (ekeberin D1)

3D SDF for NP0033501 (ekeberin D1)

3D-SDF for NP0033501 (ekeberin D1)

PDB for NP0033501 (ekeberin D1)

3D PDB for NP0033501 (ekeberin D1)

SMILES for NP0033501 (ekeberin D1)

INCHI for NP0033501 (ekeberin D1)

Structure for NP0033501 (ekeberin D1)

3D Structure for NP0033501 (ekeberin D1)