NP-MRD: Showing NP-Card for 2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol (NP0290255)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 20:51:13 UTC

Updated at

2022-09-09 20:51:13 UTC

NP-MRD ID

NP0290255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol

Description

2-({6-[(3,7,11,15,19,23,27-Heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol is found in Plakortis simplex. 2-({6-[(3,7,11,15,19,23,27-Heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503482D          

 54 55  0  0  0  0            999 V2000
   -6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  4  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  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  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  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 22 49  1  0  0  0  0
 18 50  1  0  0  0  0
 14 51  1  0  0  0  0
 10 52  1  0  0  0  0
  6 53  1  0  0  0  0
  2 54  1  0  0  0  0
M  END

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
   14.9035   -3.9324    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9857   -3.3659   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0218   -3.8142   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0995   -2.4520   -0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1423   -1.8658   -2.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092   -0.4008   -2.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1095    0.4102   -1.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5159    1.9297   -1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    0.1709   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702   -0.9969   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7220   -0.9601   -1.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    0.1506   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240    1.5605   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245   -0.1006   -0.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    0.9438   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.6768   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    1.7988   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    3.1761   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    1.5262    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.5803    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    2.4477    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    1.2426    1.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -0.1079    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    1.2680    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244    2.4604    3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    2.5347    3.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.5306    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    3.6345    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    1.6014    1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.4917    2.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -0.8834    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886   -1.2317    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -0.5693   -0.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -2.2526    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018   -2.6817   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6687   -2.5617   -0.3090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1129   -1.3064   -0.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8950   -0.7604   -1.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8687    0.0909   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9233   -0.8153    0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0370   -0.1011    0.4499 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1332   -0.4450   -0.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5295    0.6390   -1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8061    0.9338   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8436    0.3741   -0.3258 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.1181    0.5484   -0.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5194   -1.0901   -0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2990   -1.6447   -1.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1483   -1.0624    0.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.7848   -2.2932    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2987   -1.5717    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9087   -1.1572    2.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8309   -1.2374    1.3151 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2004   -2.1237    2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4175   -4.9293    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9169   -4.0045    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2634   -3.2800    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5714   -4.6828   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7103   -3.0039   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5185   -4.1277   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570   -2.1579   -0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1294   -2.2261   -2.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -2.2355   -2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5145   -0.0185   -3.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1607   -0.1420   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4767    1.9787   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7612    2.4650   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5337    2.3216   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    1.1487   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7967   -1.1494   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5195   -1.9719   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595   -1.0060   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403   -1.9460   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8861    1.6978   -2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643    1.9453   -2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540    2.1906   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002   -1.1619   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.9442   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865    0.8992    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -0.2851   -0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    0.5936   -1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    3.2707   -1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    3.8884    0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9340    3.5999   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3464    0.4996    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    3.5666    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    2.6952    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265    2.3559   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    3.3808    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3713   -0.0068   -0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -0.6443    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605   -0.7348    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.3071    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5134    2.3746    4.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    3.4181    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    1.8515    3.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    3.5790    3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286    4.5013    1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860    4.0105    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370    3.2605   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3520    1.7415    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0409    0.6033    3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4467    0.5314    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -0.9660    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.5839    2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -1.2894   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    0.1204   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265   -0.0680   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -2.7721    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -2.2483   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413   -3.8093   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2232   -0.6320    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4977    0.8460    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3723    0.5635   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2171   -1.5013   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8069   -1.2244   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9480    2.0552   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0900    0.6179   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8312    0.9421    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0861    0.9674   -1.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2722   -1.6128    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6973   -2.4177   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2605   -0.3780    1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1920   -2.7335    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4374   -2.6669    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5463   -1.6385    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7089   -0.1826    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8533   -2.8056    2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 40 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 37  1  0
 49 42  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 18 82  1  0
 18 83  1  0
 18 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 21 88  1  0
 21 89  1  0
 23 90  1  0
 23 91  1  0
 23 92  1  0
 24 93  1  0
 25 94  1  0
 25 95  1  0
 26 96  1  0
 26 97  1  0
 28 98  1  0
 28 99  1  0
 28100  1  0
 29101  1  0
 30102  1  0
 30103  1  0
 31104  1  0
 31105  1  0
 33106  1  0
 33107  1  0
 33108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 37112  1  1
 39113  1  0
 39114  1  0
 40115  1  6
 42116  1  6
 44117  1  0
 44118  1  0
 45119  1  1
 46120  1  0
 47121  1  1
 48122  1  0
 49123  1  1
 50124  1  0
 51125  1  6
 52126  1  0
 53127  1  1
 54128  1  0
M  END


  Mrv1533004161503482D          

 54 55  0  0  0  0            999 V2000
   -6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  4  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  4  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  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  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 48  1  0  0  0  0
 22 49  1  0  0  0  0
 18 50  1  0  0  0  0
 14 51  1  0  0  0  0
 10 52  1  0  0  0  0
  6 53  1  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O9/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-51-44-43(50)41(48)39(30-53-44)54-45-42(49)40(47)38(46)29-52-45/h15,17,19,21,23,25,27,38-50H,9-14,16,18,20,22,24,26,28-30H2,1-8H3

> <INCHI_KEY>
USODGXJIUBQISQ-UHFFFAOYSA-N

> <FORMULA>
C45H74O9

> <MOLECULAR_WEIGHT>
759.078

> <EXACT_MASS>
758.533283963

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.85407524543018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
6.53

> <JCHEM_LOGP>
8.519953263666668

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.523880832112248

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.961405127819624

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
223.09670000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -12.003  31.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669  29.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  24.640   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335  15.400   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.002  20.020   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -13.337  29.260   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   52                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   50                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   49                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   48                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   46                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   30   47                                                  
CONECT   47   46                                                            
CONECT   48   26                                                            
CONECT   49   22                                                            
CONECT   50   18                                                            
CONECT   51   14                                                            
CONECT   52   10                                                            
CONECT   53    6                                                            
CONECT   54    2                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₉

Average Mass

759.0780 Da

Monoisotopic Mass

758.53328 Da

IUPAC Name

2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol

Traditional Name

2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC1OCC(OC2OCC(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C45H74O9/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-51-44-43(50)41(48)39(30-53-44)54-45-42(49)40(47)38(46)29-52-45/h15,17,19,21,23,25,27,38-50H,9-14,16,18,20,22,24,26,28-30H2,1-8H3

InChI Key

USODGXJIUBQISQ-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

Species Name	Source	Reference
Plakortis simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.53	ALOGPS
logP	8.52	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.96	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	223.1 m³·mol⁻¹	ChemAxon
Polarizability	90.85 Å³	ChemAxon
Number of Rings	2	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

73836858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol (NP0290255)

MOL for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

3D MOL for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

3D SDF for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

3D-SDF for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

PDB for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

3D PDB for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

SMILES for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

INCHI for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

Structure for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)

3D Structure for NP0290255 (2-({6-[(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)oxane-3,4,5-triol)