NP-MRD: Showing NP-Card for 4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate (NP0257705)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 22:54:08 UTC

Updated at

2022-09-07 22:54:09 UTC

NP-MRD ID

NP0257705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate

Description

4-Methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate is found in Nerium oleander. Based on a literature review very few articles have been published on 4-methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200542D          

 37 36  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
M  END

     RDKit          3D

103102  0  0  0  0  0  0  0  0999 V2000
   11.4356    3.4158    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4261    2.3305    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7190    1.4700    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6408    0.4174    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217   -0.4385   -1.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -1.5239   -1.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -0.9283   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4368   -0.0715   -2.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858    0.5964   -3.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530    1.5863   -2.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    1.3854   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9302    0.4480   -0.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990   -0.9708   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -1.8866   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.8107    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4374   -2.6793    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.3907    0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.0034    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.6148    2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -1.4807    2.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -1.4843    2.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6134   -0.0957    2.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9984   -0.0900    1.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -0.9412    2.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.6200    3.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990   -1.9906    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5188   -2.4969    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8058   -2.5089   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3947   -1.2809   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9415   -0.4423    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9931   -0.7114    1.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5163    0.8819   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4540    0.9324   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9548    2.1936   -2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3814    2.4655   -1.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8016    3.7764   -2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5155    2.7134   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4187    3.7350    2.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4330    3.1094    1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1247    4.3054    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.6633    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    2.7244    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6156    2.1095   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7255    1.0187    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695   -0.2013    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.9262    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8838   -0.9893   -0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0534    0.1371   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1285   -2.0673   -2.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8210   -2.2360   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.5326   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515   -1.8464   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047   -0.6475   -3.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2247    0.7496   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.1691   -3.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    1.2007   -4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    2.4901   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    2.1710   -2.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8224    1.1743   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.4194   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.7776   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.6049    0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -1.3334   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -1.1620   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.4431   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -2.8820   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -0.7338    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -2.0357    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -3.7315    0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3375   -2.6403    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -3.1100    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.6151   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -0.2913    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.9497    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.5837    2.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.4525    1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.5081    2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885   -1.1057    3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -2.1370    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -1.8847    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.2174    3.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878    0.6427    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3879    0.9653    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176   -0.2863    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361    0.4896    3.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1538   -1.0109    3.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3302   -1.0378    4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -2.5568    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7475   -1.9540   -0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1136   -3.5522    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5577   -3.1754    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760   -3.0309   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9251    1.6606    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5591    0.8466    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9996    0.0660   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3852    0.7811   -1.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8821    2.1435   -3.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3064    3.0441   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    1.6912   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9321    3.6216   -3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0429    4.5407   -2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7658    4.1396   -2.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4504    3.6704   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  0
 18 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 23 83  1  0
 23 84  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 28 92  1  0
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  6
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
M  END


  Mrv1652309082200542D          

 37 36  0  0  1  0            999 V2000
   10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3802    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0947    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.5236    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8091    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0257705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(C)=CCCOC(=O)CCC[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H66O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32(2)28-26-31-37-34(36)30-25-29-33(3)35/h28,33,35H,4-27,29-31H2,1-3H3/t33-/m0/s1

> <INCHI_KEY>
JZUDUXZCXPTNNE-XIFFEERXSA-N

> <FORMULA>
C34H66O3

> <MOLECULAR_WEIGHT>
522.899

> <EXACT_MASS>
522.501195985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.99217449046819

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate

> <JCHEM_LOGP>
11.92253585133333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.75901021636337

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5920073596488669

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
162.68440000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      20.433  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.107  15.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      56.442  14.107   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      57.776  13.337   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      57.776  11.797   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      59.109  14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      60.443  13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.777  14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      63.110  13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.444  14.107   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      63.110  11.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
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   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Value	Source
4-Methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoic acid	Generator

Chemical Formula

C₃₄H₆₆O₃

Average Mass

522.8990 Da

Monoisotopic Mass

522.50120 Da

IUPAC Name

4-methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate

Traditional Name

4-methylheptacos-3-en-1-yl (5S)-5-hydroxyhexanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(C)=CCCOC(=O)CCC[C@H](C)O

InChI Identifier

InChI=1S/C34H66O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-32(2)28-26-31-37-34(36)30-25-29-33(3)35/h28,33,35H,4-27,29-31H2,1-3H3/t33-/m0/s1

InChI Key

JZUDUXZCXPTNNE-XIFFEERXSA-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
Nerium oleander	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	11.92	ChemAxon
pKa (Strongest Acidic)	17.76	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	162.68 m³·mol⁻¹	ChemAxon
Polarizability	71.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162877905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate (NP0257705)

MOL for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

3D MOL for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

3D SDF for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

3D-SDF for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

PDB for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

3D PDB for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

SMILES for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

INCHI for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

Structure for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)

3D Structure for NP0257705 (4-methylheptacos-3-en-1-yl (5s)-5-hydroxyhexanoate)