NP-MRD: Showing NP-Card for 3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid (NP0033739)

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Record Information

Version

2.0

Created at

2021-06-20 17:40:22 UTC

Updated at

2021-06-30 00:03:42 UTC

NP-MRD ID

NP0033739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid

Provided By

JEOL Database JEOL Logo

Description

3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid is found in Saussurea muliensis. 3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid was first documented in 2008 (Liu, C. -M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119403D          

 99104  0  0  0  0            999 V2000
   -3.4997    1.9796    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.7391    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4669    1.3669   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    3.0403   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4865    4.1396   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    5.1323   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    5.1976   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    6.1439   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    7.2535   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    8.3090   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    8.7014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    9.7268    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   10.3648   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3014   11.3664    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    9.9985   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466   10.6748   -2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    8.9790   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    3.4115   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945    2.2711   -0.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6000    0.9269    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322    1.1067    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    0.5938   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4993   -0.7923    0.4852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6240   -1.8964   -0.1149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0949   -1.7159    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1892   -2.0612    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.2296   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8420   -0.0171    0.0181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7078   -1.1958   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.4115   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -3.4943   -1.0122 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7584   -3.4181   -2.4945 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7929   -4.4875   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0326   -4.4067   -4.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -4.2066   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -3.1512   -1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -5.2533   -2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -5.8776   -2.5403 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8742   -5.9902   -1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8777   -4.9129   -0.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8836   -5.0032    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -5.2088   -1.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4192   -4.1992   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7686   -2.7042   -0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4465   -2.4477   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.0454    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.4597    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    2.6385    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.0816   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791    0.5371   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    2.2087   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.8726   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    5.9339    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    7.4025   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    8.2242    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   10.0274    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893   11.6599   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   10.3134   -3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    8.6940   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    3.7513    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    4.2851   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.5946    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.1218   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.8465    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.1418    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.5150    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.4788   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.8401    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.0181    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.8624    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.9243   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.3960    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.0577    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.0198    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.1204   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.2413    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.8294   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -1.0167   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -3.2559   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -2.4161   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -3.5257   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -3.4271   -4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -4.5659   -4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547   -5.1623   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -4.9108   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -6.0971   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -6.6617   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -6.9916   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -5.9331   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -4.2372    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -5.9806    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975   -4.8745    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -6.2123   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525   -5.2275   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -4.4428   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -4.3940    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -2.4634   -2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8473   -1.4956   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.4997    1.9796    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.7391    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4669    1.3669   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    3.0403   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4865    4.1396   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    5.1323   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    5.1976   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    6.1439   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    7.2535   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    8.3090   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    8.7014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    9.7268    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3014   11.3664    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    9.9985   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4192   -4.1992   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119403D          

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 10 17  2  0  0  0  0
 20 21  1  1  0  0  0
 17 15  1  0  0  0  0
 27 25  1  0  0  0  0
 15 13  2  0  0  0  0
 25 26  1  1  0  0  0
 13 12  1  0  0  0  0
 31 40  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
  2 22  1  0  0  0  0
 13 14  1  0  0  0  0
 20 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
  4 52  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 29 78  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
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 41 92  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 45 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 34 82  1  0  0  0  0
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 37 85  1  0  0  0  0
  8 53  1  0  0  0  0
  9 54  1  0  0  0  0
 17 59  1  0  0  0  0
 12 56  1  0  0  0  0
 11 55  1  0  0  0  0
 14 57  1  0  0  0  0
 16 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O6/c1-34(2)29-14-17-39(7)30(12-10-25-26-23-36(4,33(43)44)19-18-35(26,3)20-21-38(25,39)6)37(29,5)16-15-31(34)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,35+,36-,37-,38+,39+/m0/s1

> <INCHI_KEY>
LIICRHWRACTKSY-CMGZEFFGSA-N

> <FORMULA>
C39H54O6

> <MOLECULAR_WEIGHT>
618.855

> <EXACT_MASS>
618.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.0322124414334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
9.021593508

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.2086310191209

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615405045200111

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283760827585149

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
177.15400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.4997    1.9796    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.7391    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4669    1.3669   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    3.0403   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4865    4.1396   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    5.1323   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    5.1976   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    6.1439   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    7.2535   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    8.3090   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    8.7014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    9.7268    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   10.3648   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3014   11.3664    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    9.9985   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466   10.6748   -2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    8.9790   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    3.4115   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.2711   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.9269    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322    1.1067    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    0.5938   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4993   -0.7923    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.8964   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.7159    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1892   -2.0612    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.2296   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8420   -0.0171    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.1958   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.4115   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -3.4943   -1.0122 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7584   -3.4181   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -4.4875   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0326   -4.4067   -4.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -4.2066   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -3.1512   -1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -5.2533   -2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -5.8776   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -5.9902   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -4.9129   -0.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8836   -5.0032    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -5.2088   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -4.1992   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -2.7042   -0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4465   -2.4477   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.0454    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.4597    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8404   10.3134   -3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    8.6940   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    3.7513    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    4.2851   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.5946    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5672    0.8465    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.1418    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.5150    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.4788   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5312   -1.0181    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1924   -0.1204   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    0.2413    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    0.8294   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784   -1.0167   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133   -3.2559   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608   -2.4161   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -3.5257   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7547   -5.1623   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7978   -4.9108   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -6.0971   -3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9701   -6.6617   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -6.9916   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -5.9331   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2644   -4.2372    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192   -5.9806    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  6
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 17 59  1  0
 12 56  1  0
 11 55  1  0
 14 57  1  0
 16 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.500   1.980   1.654  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.135   1.739   0.175  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.467   1.367  -0.537  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.605   3.040  -0.507  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.486   4.140  -0.191  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.565   5.132  -1.111  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.970   5.198  -2.173  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.513   6.144  -0.600  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.753   7.253  -1.315  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.689   8.309  -0.903  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.830   8.701   0.439  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.712   9.727   0.794  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.441  10.365  -0.196  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.301  11.366   0.151  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.300   9.999  -1.531  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.047  10.675  -2.456  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.425   8.979  -1.893  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.185   3.412  -0.078  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.195   2.271  -0.300  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.600   0.927   0.377  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.432   1.107   1.907  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.079   0.594  -0.045  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.499  -0.792   0.485  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.624  -1.896  -0.115  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.095  -1.716   0.102  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.189  -2.061   1.598  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.326  -0.230  -0.211  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.842  -0.017   0.018  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.708  -1.196  -0.318  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.275  -2.412  -0.710  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.318  -3.494  -1.012  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.758  -3.418  -2.494  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.793  -4.487  -2.901  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.033  -4.407  -4.419  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.138  -4.207  -2.234  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.504  -3.151  -1.742  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.986  -5.253  -2.265  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.242  -5.878  -2.540  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.874  -5.990  -1.063  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.878  -4.913  -0.563  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.884  -5.003   0.986  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.459  -5.209  -1.099  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.419  -4.199  -0.602  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.769  -2.704  -0.877  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.447  -2.448  -2.383  0.00  0.00           C+0
HETATM   46  H   UNK     0      -3.760   1.045   2.162  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.699   2.460   2.217  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.372   2.639   1.744  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.293   1.082  -1.580  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.979   0.537  -0.040  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.169   2.209  -0.540  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.606   2.873  -1.594  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.995   5.934   0.346  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.258   7.402  -2.274  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.249   8.224   1.224  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.821  10.027   1.832  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.689  11.660  -0.698  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.840  10.313  -3.336  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.314   8.694  -2.935  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.180   3.751   0.964  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.848   4.285  -0.650  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.791   2.595   0.058  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.094   2.122  -1.384  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.567   0.847   2.259  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.575   2.142   2.227  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.141   0.515   2.489  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.045   0.479  -1.142  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.478  -0.840   1.577  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.531  -1.018   0.199  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.953  -2.862   0.288  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.867  -1.924  -1.179  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.327  -1.396   2.287  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.171  -3.058   1.867  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.251  -2.020   1.852  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.192  -0.120  -1.297  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.060   0.241   1.057  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.183   0.829  -0.590  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.778  -1.017  -0.220  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.213  -3.256  -0.419  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.161  -2.416  -2.698  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.892  -3.526  -3.151  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.434  -3.427  -4.704  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.104  -4.566  -4.979  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.755  -5.162  -4.749  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.798  -4.911  -1.835  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.357  -6.097  -3.151  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.970  -6.662  -2.782  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.465  -6.992  -0.875  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.801  -5.933  -0.476  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.264  -4.237   1.458  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.519  -5.981   1.322  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.898  -4.875   1.383  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.144  -6.212  -0.784  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.452  -5.228  -2.194  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.546  -4.443  -1.066  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.272  -4.394   0.461  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.623  -2.463  -2.600  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.866  -3.223  -3.029  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.847  -1.496  -2.746  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    4    1   22                                             
CONECT    3    2   49   50   51                                             
CONECT    4   18    2    5   52                                             
CONECT    5    6    4                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9   53                                                  
CONECT    9    8   10   54                                                  
CONECT   10    9   17   11                                                  
CONECT   11   12   10   55                                                  
CONECT   12   13   11   56                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   57                                                       
CONECT   15   17   13   16                                                  
CONECT   16   15   58                                                       
CONECT   17   10   15   59                                                  
CONECT   18    4   19   60   61                                             
CONECT   19   18   20   62   63                                             
CONECT   20   22   27   21   19                                             
CONECT   21   20   64   65   66                                             
CONECT   22   20   67   23    2                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   44   24   27   26                                             
CONECT   26   25   72   73   74                                             
CONECT   27   28   20   75   25                                             
CONECT   28   27   29   76   77                                             
CONECT   29   30   28   78                                                  
CONECT   30   29   44   31                                                  
CONECT   31   32   79   30   40                                             
CONECT   32   31   33   80   81                                             
CONECT   33   38   32   34   35                                             
CONECT   34   33   82   83   84                                             
CONECT   35   33   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   85                                                       
CONECT   38   39   33   86   87                                             
CONECT   39   40   38   88   89                                             
CONECT   40   39   41   42   31                                             
CONECT   41   40   90   91   92                                             
CONECT   42   43   40   93   94                                             
CONECT   43   44   42   95   96                                             
CONECT   44   25   30   45   43                                             
CONECT   45   44   97   98   99                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
   -3.4997    1.9796    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.7391    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4669    1.3669   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    3.0403   -0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4865    4.1396   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654    5.1323   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    5.1976   -2.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    6.1439   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7533    7.2535   -1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6889    8.3090   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8303    8.7014    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7115    9.7268    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412   10.3648   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3014   11.3664    0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3002    9.9985   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0466   10.6748   -2.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    8.9790   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    3.4115   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.2711   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000    0.9269    0.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4322    1.1067    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0788    0.5938   -0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4993   -0.7923    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.8964   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.7159    0.1024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1892   -2.0612    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -0.2296   -0.2114 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8420   -0.0171    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -1.1958   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -2.4115   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -3.4943   -1.0122 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7584   -3.4181   -2.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929   -4.4875   -2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0326   -4.4067   -4.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -4.2066   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043   -3.1512   -1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9863   -5.2533   -2.2654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -5.8776   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8742   -5.9902   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -4.9129   -0.5626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8836   -5.0032    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -5.2088   -1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4192   -4.1992   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -2.7042   -0.8767 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4465   -2.4477   -2.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    1.0454    2.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    2.4597    2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720    2.6385    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933    1.0816   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9791    0.5371   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    2.2087   -0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    2.8726   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9949    5.9339    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581    7.4025   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2487    8.2242    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211   10.0274    1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6893   11.6599   -0.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8404   10.3134   -3.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3145    8.6940   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    3.7513    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8483    4.2851   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.5946    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940    2.1218   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    0.8465    2.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.1418    2.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405    0.5150    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    0.4788   -1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.8401    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312   -1.0181    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   -2.8624    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -1.9243   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.3960    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -3.0577    1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511   -2.0198    1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -0.1204   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1608   -2.4161   -2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -3.5257   -3.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4525   -5.2275   -2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459   -4.4428   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -4.3940    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8657   -3.2232   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₄O₆

Average Mass

618.8550 Da

Monoisotopic Mass

618.39204 Da

IUPAC Name

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(2S,4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C6=C([H])C(O[H])=C(O[H])C([H])=C6[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C39H54O6/c1-34(2)29-14-17-39(7)30(12-10-25-26-23-36(4,33(43)44)19-18-35(26,3)20-21-38(25,39)6)37(29,5)16-15-31(34)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-11,13,22,26,29-31,40-41H,12,14-21,23H2,1-7H3,(H,43,44)/b13-9+/t26-,29-,30+,31-,35+,36-,37-,38+,39+/m0/s1

InChI Key

LIICRHWRACTKSY-CMGZEFFGSA-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
Saussurea muliensis	JEOL database	Liu, C. -M., et al, J. Nat. Prod. 71, 789 (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	7.57	ALOGPS
logP	9.02	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-6.3	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	5	ChemAxon
Refractivity	177.15 m³·mol⁻¹	ChemAxon
Polarizability	73.03 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

Liu, C. -M., et al. (2008). Liu, C. -M., et al, J. Nat. Prod. 71, 789 (2008) . J. Nat. Prod..

Showing NP-Card for 3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid (NP0033739)

MOL for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

3D MOL for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

3D SDF for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

3D-SDF for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

PDB for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

3D PDB for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

SMILES for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

INCHI for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

Structure for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)

3D Structure for NP0033739 (3alpha-(E)-caffeoyloxyolean-12-en-30-oic acid)