NP-MRD: Showing NP-Card for (3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate (NP0206489)

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Record Information

Version

2.0

Created at

2022-09-05 02:45:21 UTC

Updated at

2022-09-05 02:45:21 UTC

NP-MRD ID

NP0206489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate

Description

(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1H-indol-3-yl)acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. (3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate is found in Hedera rhombea. Based on a literature review very few articles have been published on (3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1H-indol-3-yl)acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204452D          

 31 32  0  0  1  0            999 V2000
    8.2625    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2625    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9756   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 31  1  0  0  0  0
 26 31  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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   -2.6391    7.7012   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    6.5872    0.6541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2822    6.4387    0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    5.3334    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    4.2995   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    3.0781   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    2.0233   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6850    0.9131   -2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1977   -1.0813   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627   -1.7711    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -2.0482    2.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615   -0.7431    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3279   -0.0220   -1.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779   -1.1262   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.4519   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -1.9265   -1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916   -3.0294   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -4.3729   -0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -5.0095    0.2889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8139   -4.1371    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -4.1982    2.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -3.0784    3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7785   -1.8608    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -1.7667    1.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -2.8860    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    7.9092    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041    9.0542   -1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4418    6.7916    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    6.5105   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5072    0.8342   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.0817   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5563    0.7556   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -1.1596   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -1.8679   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -2.1955    0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -2.8544   -1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -0.0823    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031   -0.8733   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7933   -1.0957    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213   -2.7051    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -2.7372    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -2.5381    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912   -0.5953    2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -0.7334    3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    0.1130    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -2.3794   -2.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588   -1.2938   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -4.8503   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -6.0161    0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117   -5.1579    2.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -3.1208    4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -0.9697    2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045   -0.8054    0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
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 11 10  2  0
 10  9  1  0
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  7  6  1  0
  6  5  3  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
 31 23  1  0
 31 26  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 17 50  1  0
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 15 46  1  0
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 14 44  1  0
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 13 42  1  0
 13 43  1  0
 12 40  1  0
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 11 39  1  0
 10 38  1  0
  9 37  1  1
 22 55  1  0
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 29 61  1  0
 30 62  1  0
  3 35  1  1
  4 36  1  0
  2 34  1  0
  1 32  1  0
  1 33  1  0
M  END


  Mrv1652309052204452D          

 31 32  0  0  1  0            999 V2000
    8.2625    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480    1.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2625    1.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190    0.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -0.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9756   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5480   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2625   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9769   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2612   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -2.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -2.8687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0785   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0206489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC\C=C/[C@H](OC(=O)CC1=CNC2=CC=CC=C12)C#CC#C[C@H](O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO3/c1-3-5-6-7-8-9-10-16-24(17-12-11-15-23(29)4-2)31-27(30)20-22-21-28-26-19-14-13-18-25(22)26/h4,10,13-14,16,18-19,21,23-24,28-29H,2-3,5-9,20H2,1H3/b16-10-/t23-,24+/m1/s1

> <INCHI_KEY>
PCBVETCLGQWQIE-DOHKSUPDSA-N

> <FORMULA>
C27H31NO3

> <MOLECULAR_WEIGHT>
417.549

> <EXACT_MASS>
417.230393862

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.29043083798104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1H-indol-3-yl)acetate

> <JCHEM_LOGP>
6.7493169029999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05025868577101

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.192378727254933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.586761948298399

> <JCHEM_POLAR_SURFACE_AREA>
62.32

> <JCHEM_REFRACTIVITY>
127.5856

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8S,9Z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 1H-indol-3-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.423   4.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.090   4.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.090   2.657   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.423   1.887   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.756   1.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.422   1.117   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.089   0.347   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.755  -0.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.421  -1.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.421  -2.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.755  -3.503   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.089  -2.733   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.422  -3.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.756  -2.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.090  -3.503   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.423  -2.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.757  -3.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.091  -2.733   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.088  -0.423   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.754  -1.193   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.420  -0.423   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.754  -2.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.420  -3.503   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.259  -5.035   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.753  -5.355   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.983  -4.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.524  -3.701   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.999  -2.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.031  -1.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.537  -1.412   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.013  -2.877   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19    9   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   23   26                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
(3R,8S,9Z)-3-Hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1H-indol-3-yl)acetic acid	Generator

Chemical Formula

C₂₇H₃₁NO₃

Average Mass

417.5490 Da

Monoisotopic Mass

417.23039 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCC\C=C/[C@H](OC(=O)CC1=CNC2=CC=CC=C12)C#CC#C[C@H](O)C=C

InChI Identifier

InChI=1S/C27H31NO3/c1-3-5-6-7-8-9-10-16-24(17-12-11-15-23(29)4-2)31-27(30)20-22-21-28-26-19-14-13-18-25(22)26/h4,10,13-14,16,18-19,21,23-24,28-29H,2-3,5-9,20H2,1H3/b16-10-/t23-,24+/m1/s1

InChI Key

PCBVETCLGQWQIE-DOHKSUPDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Hedera rhombea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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

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

20576022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16744766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate (NP0206489)

MOL for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

3D MOL for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

3D SDF for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

3D-SDF for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

PDB for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

3D PDB for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

SMILES for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

INCHI for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

Structure for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)

3D Structure for NP0206489 ((3r,8s,9z)-3-hydroxyheptadeca-1,9-dien-4,6-diyn-8-yl 2-(1h-indol-3-yl)acetate)