NP-MRD: Showing NP-Card for 5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate (NP0326631)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 08:22:30 UTC

Updated at

2022-09-12 08:22:31 UTC

NP-MRD ID

NP0326631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate

Description

5-Methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl}pentanedioate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl}pentanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210222D          

 53 54  0  0  0  0            999 V2000
   -0.3903   -2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6816    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -5.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -8.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -7.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -8.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -8.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -9.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -8.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -9.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324   -9.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1120   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -9.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -6.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -6.0127    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  2  0  0  0  0
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 33 50  2  0  0  0  0
 28 50  1  0  0  0  0
 50 51  1  0  0  0  0
 29 52  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
    6.9467   -1.6927   -3.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -1.6087   -3.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9640   -0.3498   -4.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6408   -3.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.2719   -4.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.2637   -3.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    0.8020   -2.6586 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9623    1.2790   -1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827    1.8248   -1.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722    1.1912   -0.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.6950    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    1.1648    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255    0.1446    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602   -0.8039   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.0025    1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392    0.0670    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1392   -1.0377    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782   -1.6659    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4468   -2.7898   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539   -1.2995    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6112   -0.9208   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8056   -0.4996    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0918   -0.3361    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2848   -0.5254    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5243    0.1643    2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.5370   -2.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151    1.3899   -2.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    0.7488   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100   -0.3297   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -1.0512   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2939   -0.7243   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949   -1.4599    0.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222    0.3901   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161    0.8185   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7381    1.6677   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.1255    1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263    0.8648    1.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    0.3075    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3060    1.0764    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2402    2.0448    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4673    2.1630    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6308    1.7458    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7482    1.1321    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8378    1.9032    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3792    0.5226    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3476   -0.2313   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8467   -1.4039   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3279   -2.0797    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7918   -2.0887   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8044    1.1461   -1.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165    2.2520   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199   -0.4769   -1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -1.3481   -0.6717 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -2.0130   -4.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371   -2.5313   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125   -0.7520   -2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    0.6160   -5.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -1.1275   -5.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118   -0.3740   -4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -1.3002   -3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    1.7397   -3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032    2.8385    0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916    1.8324    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    1.7814    2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -0.9550   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983   -1.8427    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.5358   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6414    0.7583    2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.9729    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6852    0.9714    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6867    0.3956    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272   -1.3390   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -3.4269   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6654   -2.3916   -1.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3003   -3.4223   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6779   -2.2799    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2935   -0.5439    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -1.7486   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2018   -0.0867   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6550   -0.2811   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649   -0.5290    4.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5752    0.3329    3.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7510   -1.4741    3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    0.1908    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5375    1.1779    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1869   -0.4959    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    1.5310   -3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.3832   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -1.9160    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -2.2546    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2067    2.6642   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6635    1.9450   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579    0.9368    1.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0229   -0.1156    3.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2308    1.0752    3.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7158   -0.5681    3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2953    1.4042    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8063    0.0534    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4207    1.6732    2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7139    3.0377    1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4030    2.6143    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9610    0.3641    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6723    1.9485    3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7251    0.6092    2.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6060    2.3701   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6098    2.4984    1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6550    0.0206    1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2814    0.6815   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9506    0.2243   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8618   -1.6360    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4418   -1.9992    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0565   -3.1593    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2979   -2.6820   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0958   -2.6814   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1616   -1.2791   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    2.4972   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  3
 47 48  1  0
 47 49  1  0
 33 50  2  0
 50 51  1  0
 29 52  1  0
 52 53  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 52 26  1  0
 50 28  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  6
 27 87  1  0
 27 88  1  0
 30 89  1  0
 32 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 38 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 43102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 46109  1  0
 48110  1  0
 48111  1  0
 48112  1  0
 49113  1  0
 49114  1  0
 49115  1  0
 51116  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
M  END


  Mrv1652309122210222D          

 53 54  0  0  0  0            999 V2000
   -0.3903   -2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -2.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5001   -4.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -4.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -3.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5212   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313    1.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1415    1.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115    2.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6816    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -5.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908   -5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -6.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -6.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -8.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072   -7.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -8.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -8.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -7.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -8.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -9.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -8.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4615   -8.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088   -9.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3324   -9.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1120   -9.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7356   -9.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2679   -8.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -6.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717   -6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -6.0127    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  2  0  0  0  0
  3  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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 33 50  2  0  0  0  0
 28 50  1  0  0  0  0
 50 51  1  0  0  0  0
 29 52  1  0  0  0  0
 26 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0326631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(N1CC2=C(C=C(O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)=C2O)C1=O)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H63NO8/c1-30(2)14-10-16-32(5)18-12-20-34(7)24-26-52-42-39(46)28-36-37(41(42)48)29-45(43(36)49)38(22-23-40(47)51-9)44(50)53-27-25-35(8)21-13-19-33(6)17-11-15-31(3)4/h14-15,18-19,24-25,28,38,46,48H,10-13,16-17,20-23,26-27,29H2,1-9H3

> <INCHI_KEY>
SWIJZLDGQRZASW-UHFFFAOYSA-N

> <FORMULA>
C44H63NO8

> <MOLECULAR_WEIGHT>
733.987

> <EXACT_MASS>
733.455367993

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.72308175703549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl}pentanedioate

> <JCHEM_LOGP>
9.604397871000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.287201434067127

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.86837945865241

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7808668114689339

> <JCHEM_POLAR_SURFACE_AREA>
122.60000000000002

> <JCHEM_REFRACTIVITY>
218.26330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3H-isoindol-2-yl}pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.728  -5.565   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.280  -6.729   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.792  -6.438   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.296  -4.983   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.800  -7.602   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.312  -7.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.321  -8.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.833  -8.185   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.841  -9.349   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.337  -6.729   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.849  -6.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.353  -4.983   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.865  -4.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.874  -5.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.370  -3.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.882  -2.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.386  -1.491   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.898  -1.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.906  -2.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.402   0.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.914   0.546   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.419   2.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.931   2.293   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.435   3.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.939   1.128   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.816  -9.931   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.343 -10.378   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.313 -11.918   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.768 -12.422   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.059 -13.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.895 -14.942   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.186 -16.455   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.440 -14.438   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.276 -15.447   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.179 -14.942   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.343 -15.951   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.799 -15.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.090 -13.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.963 -16.455   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.418 -15.951   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.582 -16.959   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.037 -16.455   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.328 -14.942   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.201 -17.463   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.656 -16.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.821 -17.967   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.276 -17.463   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.440 -18.471   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.567 -15.951   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.149 -12.926   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.694 -12.422   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.697 -11.194   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.237 -11.224   0.000  0.00  0.00           O+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   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27   52                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   50                                                  
CONECT   29   28   30   52                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   33   28   51                                                  
CONECT   51   50                                                            
CONECT   52   29   26   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Value	Source
5-Methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-2,3-dihydro-1H-isoindol-2-yl}pentanedioic acid	Generator

Chemical Formula

C₄₄H₆₃NO₈

Average Mass

733.9870 Da

Monoisotopic Mass

733.45537 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(N1CC2=C(C=C(O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)=C2O)C1=O)C(=O)OCC=C(C)CCC=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C44H63NO8/c1-30(2)14-10-16-32(5)18-12-20-34(7)24-26-52-42-39(46)28-36-37(41(42)48)29-45(43(36)49)38(22-23-40(47)51-9)44(50)53-27-25-35(8)21-13-19-33(6)17-11-15-31(3)4/h14-15,18-19,24-25,28,38,46,48H,10-13,16-17,20-23,26-27,29H2,1-9H3

InChI Key

SWIJZLDGQRZASW-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Farsesane sesquiterpenoid
Sesquiterpenoid
Alpha-amino acid ester
Indolyl carboxylic acid derivative
Isoindolone
Isoindole or derivatives
Isoindole
Isoindoline
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid methyl ester
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Methyl ester
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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

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

163062268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate (NP0326631)

MOL for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

3D MOL for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

3D SDF for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

3D-SDF for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

PDB for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

3D PDB for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

SMILES for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

INCHI for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

Structure for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)

3D Structure for NP0326631 (5-methyl 1-(3,7,11-trimethyldodeca-2,6,10-trien-1-yl) 2-{4,6-dihydroxy-1-oxo-5-[(3,7,11-trimethyldodeca-2,6,10-trien-1-yl)oxy]-3h-isoindol-2-yl}pentanedioate)