NP-MRD: Showing NP-Card for propanoylbitalin A (NP0043269)

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Record Information

Version

2.0

Created at

2021-06-21 00:43:33 UTC

Updated at

2021-06-30 00:18:51 UTC

NP-MRD ID

NP0043269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

propanoylbitalin A

Provided By

JEOL Database JEOL Logo

Description

Propanoylbitalin A belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure. propanoylbitalin A is found in Helichrysum italicum and Helichrysum italicum subsp. microphyllum. propanoylbitalin A was first documented in 2013 (Taglialatela-Scafati, O., et al.). Based on a literature review very few articles have been published on Propanoylbitalin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102433D          

 38 39  0  0  0  0            999 V2000
    3.1281    3.9048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.9625   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.8913    0.8795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4811    0.6259    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.4492    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.3995    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.7172    0.2074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5253   -2.8472    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.9674   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7778    1.8493   -2.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2688    1.0078   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.2470   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8430   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.2112   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.8166   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.8271   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.1555    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1174    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.6700   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.8887   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    3.9169    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    4.6909   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.9107    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.0596    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9943    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5281   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -3.1022    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.7427    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.5678    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.9330   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.3177   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2541   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.7618   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.1518   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -3.7593   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0281    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.5960    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.6512    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
  9  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  2  3  0  0  0
 13 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 12 33  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1281    3.9048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.9625   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.8913    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6259    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.4492    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.3995    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.7172    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.8472    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.9674   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7778    1.8493   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0078   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.2470   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8430   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.2112   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.8166   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.8271   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.1555    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1174    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.6700   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.8887   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    3.9169    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    4.6909   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.9107    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.0596    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9943    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5281   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -3.1022    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.7427    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.5678    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.9330   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.3177   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2541   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.7618   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.1518   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -3.7593   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0281    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.5960    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.6512    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 11 19  2  0
 14 16  2  0
 14 15  1  0
 17 18  2  0
  9  2  1  0
 18 19  1  0
  2  1  2  3
 13 17  1  0
  2  3  1  0
 11 12  1  0
  3  4  1  0
 19 20  1  0
  4  5  1  0
 20  9  1  0
  5  7  1  0
  9 10  1  0
  7  8  1  0
 10 11  1  0
  5  6  2  0
 17 37  1  0
 18 38  1  0
 12 33  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
M  END


  Mrv1652306212102433D          

 38 39  0  0  0  0            999 V2000
    3.1281    3.9048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.9625   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.8913    0.8795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4811    0.6259    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.4492    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.3995    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.7172    0.2074 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5253   -2.8472    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.9674   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7778    1.8493   -2.0374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2688    1.0078   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.2470   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8430   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.2112   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.8166   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.8271   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.1555    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1174    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.6700   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.8887   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    3.9169    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    4.6909   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.9107    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.0596    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9943    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5281   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -3.1022    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.7427    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.5678    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.9330   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.3177   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2541   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.7618   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.1518   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -3.7593   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0281    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.5960    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.6512    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  2  0  0  0  0
  9  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  2  3  0  0  0
 13 17  1  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 20  9  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 12 33  1  0  0  0  0
  9 30  1  6  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])OC2=C(C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-4-16(18)19-9-10(2)15-8-13-7-12(11(3)17)5-6-14(13)20-15/h5-7,15H,2,4,8-9H2,1,3H3/t15-/m1/s1

> <INCHI_KEY>
DPSYWRWKIKPZLH-OAHLLOKOSA-N

> <FORMULA>
C16H18O4

> <MOLECULAR_WEIGHT>
274.316

> <EXACT_MASS>
274.12050906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.860822179019525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl propanoate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.3083788410000006

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27433915230378

> <JCHEM_PKA_STRONGEST_BASIC>
-4.890482011693141

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
74.90160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
    3.1281    3.9048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.9625   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.8913    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6259    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.4492    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.3995    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.7172    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.8472    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.9674   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7778    1.8493   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0078   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.2470   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8430   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.2112   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.8166   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.8271   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.1555    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1174    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.6700   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.8887   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    3.9169    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    4.6909   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.9107    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.0596    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9943    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5281   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -3.1022    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.7427    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.5678    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.9330   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.3177   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2541   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.7618   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.1518   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -3.7593   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0281    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.5960    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.6512    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 11 19  2  0
 14 16  2  0
 14 15  1  0
 17 18  2  0
  9  2  1  0
 18 19  1  0
  2  1  2  3
 13 17  1  0
  2  3  1  0
 11 12  1  0
  3  4  1  0
 19 20  1  0
  4  5  1  0
 20  9  1  0
  5  7  1  0
  9 10  1  0
  7  8  1  0
 10 11  1  0
  5  6  2  0
 17 37  1  0
 18 38  1  0
 12 33  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  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       3.128   3.905  -0.364  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.185   2.962  -0.174  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.354   1.891   0.880  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.481   0.626   0.225  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.221  -0.449   1.019  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.964  -0.400   2.213  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.336  -1.717   0.207  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.525  -2.847   0.816  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.892   2.967  -0.980  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.778   1.849  -2.037  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.269   1.008  -1.414  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.723  -0.247  -1.782  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.742  -0.843  -1.021  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.199  -2.211  -1.407  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.379  -2.817  -0.694  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.603  -2.827  -2.289  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.291  -0.156   0.081  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.825   1.117   0.429  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.814   1.670  -0.330  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.245   2.889  -0.075  0.00  0.00           O+0
HETATM   21  H   UNK     0       4.046   3.917   0.218  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.011   4.691  -1.104  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.501   1.911   1.568  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.264   2.060   1.468  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.393  -1.994   0.149  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.968  -1.528  -0.807  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.894  -3.102   1.815  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.589  -3.743   0.191  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.471  -2.568   0.910  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.803   3.933  -1.496  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.717   1.318  -2.214  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.412   2.254  -2.987  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.292  -0.762  -2.637  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.245  -2.152  -0.755  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.648  -3.759  -1.181  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.122  -3.028   0.347  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.074  -0.596   0.691  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.232   1.651   1.281  0.00  0.00           H+0
CONECT    1    2   21   22                                                  
CONECT    2    9    1    3                                                  
CONECT    3    2    4   23   24                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25   26                                             
CONECT    8    7   27   28   29                                             
CONECT    9    2   20   10   30                                             
CONECT   10    9   11   31   32                                             
CONECT   11   19   12   10                                                  
CONECT   12   13   11   33                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   34   35   36                                             
CONECT   16   14                                                            
CONECT   17   18   13   37                                                  
CONECT   18   17   19   38                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19    9                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   15                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

RDKit          3D

38 39  0  0  0  0  0  0  0  0999 V2000
    3.1281    3.9048   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    2.9625   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537    1.8913    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811    0.6259    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211   -0.4492    1.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641   -0.3995    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359   -1.7172    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -2.8472    0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919    2.9674   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7778    1.8493   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    1.0078   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.2470   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.8430   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -2.2112   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792   -2.8166   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.8271   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.1555    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249    1.1174    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    1.6700   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.8887   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    3.9169    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    4.6909   -1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    1.9107    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    2.0596    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932   -1.9943    0.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.5281   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -3.1022    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.7427    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707   -2.5678    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    3.9330   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169    1.3177   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    2.2541   -2.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.7618   -2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2448   -2.1518   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477   -3.7593   -1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -3.0281    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738   -0.5960    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    1.6512    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
 13 14  1  0
 11 19  2  0
 14 16  2  0
 14 15  1  0
 17 18  2  0
  9  2  1  0
 18 19  1  0
  2  1  2  3
 13 17  1  0
  2  3  1  0
 11 12  1  0
  3  4  1  0
 19 20  1  0
  4  5  1  0
 20  9  1  0
  5  7  1  0
  9 10  1  0
  7  8  1  0
 10 11  1  0
  5  6  2  0
 17 37  1  0
 18 38  1  0
 12 33  1  0
  9 30  1  6
 10 31  1  0
 10 32  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₁₈O₄

Average Mass

274.3160 Da

Monoisotopic Mass

274.12051 Da

IUPAC Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl propanoate

Traditional Name

2-[(2R)-5-acetyl-2,3-dihydro-1-benzofuran-2-yl]prop-2-en-1-yl propanoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])OC(=O)C([H])([H])C([H])([H])[H])[C@]1([H])OC2=C(C([H])=C(C([H])=C2[H])C(=O)C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C16H18O4/c1-4-16(18)19-9-10(2)15-8-13-7-12(11(3)17)5-6-14(13)20-15/h5-7,15H,2,4,8-9H2,1,3H3/t15-/m1/s1

InChI Key

DPSYWRWKIKPZLH-OAHLLOKOSA-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, 50 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 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	¹³C NMR Spectrum (1D, 225 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	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 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	¹H NMR Spectrum (1D, 900 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	¹H NMR Spectrum (1D, 400 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	¹H NMR Spectrum (1D, 500 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
1D NMR	¹H NMR Spectrum (1D, 800 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	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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Helichrysum italicum	LOTUS Database	35616633
Helichrysum italicum subsp. Microphyllum	JEOL database	Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetophenones. These are organic compounds containing the acetophenone structure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Acetophenones

Direct Parent

Acetophenones

Alternative Parents

Substituents

Acetophenone
Coumaran
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.66	ALOGPS
logP	2.31	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.9 m³·mol⁻¹	ChemAxon
Polarizability	28.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29415830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71659268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taglialatela-Scafati, O., et al. (2013). Taglialatela-Scafati, O., et al, J. Nat. Prod. 76, 346 (2013). J. Nat. Prod..

Showing NP-Card for propanoylbitalin A (NP0043269)

MOL for NP0043269 (propanoylbitalin A)

3D MOL for NP0043269 (propanoylbitalin A)

3D SDF for NP0043269 (propanoylbitalin A)

3D-SDF for NP0043269 (propanoylbitalin A)

PDB for NP0043269 (propanoylbitalin A)

3D PDB for NP0043269 (propanoylbitalin A)

SMILES for NP0043269 (propanoylbitalin A)

INCHI for NP0043269 (propanoylbitalin A)

Structure for NP0043269 (propanoylbitalin A)

3D Structure for NP0043269 (propanoylbitalin A)