NP-MRD: Showing NP-Card for (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0198484)

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Record Information

Version

2.0

Created at

2022-09-04 16:56:52 UTC

Updated at

2022-09-04 16:56:52 UTC

NP-MRD ID

NP0198484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

CHEMBL2303701 belongs to the class of organic compounds known as simplexides. These are glycolipids composed of a long chain secondary alcohol glycosylated by an alpha-D-glucosyl-(1->4)-beta-D-galactosyl disaccharide residue. (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Plakortis simplex. Based on a literature review very few articles have been published on CHEMBL2303701.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218562D          

 60 61  0  0  1  0            999 V2000
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    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
   -5.0013   13.6125    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
   -4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   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
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   19.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579   20.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   21.0375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   21.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   22.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   20.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   20.6250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   19.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   19.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   19.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8592   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   20.6250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   21.0375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   21.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   19.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   19.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   18.5625    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
 25 26  1  0  0  0  0
 26 27  1  0  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  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
 19 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  1  6  0  0  0
 44 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 39 59  1  0  0  0  0
 59 60  1  1  0  0  0
M  END

     RDKit          3D

156157  0  0  0  0  0  0  0  0999 V2000
    1.7076    7.8287    1.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    7.7990    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    8.6893   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    8.6813   -1.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    7.3132   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    7.4231   -3.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    6.0586   -4.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    6.2273   -6.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    5.0083   -6.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    4.2627   -7.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    3.6498   -5.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2328    2.6601   -5.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6638    2.0980   -4.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    1.4490   -4.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093    0.8197   -3.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1067    1.8611   -2.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    1.5290   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.6029   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880   -0.8196   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -1.3010    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -0.6451    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -1.2629    3.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.5906    3.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -1.1965    5.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -0.5306    5.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8080   -1.1976    7.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.5814    8.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964   -0.6249    7.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -0.0504    8.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809    1.3145    8.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    2.5156    7.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1064    2.9394    6.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    2.0872    5.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    2.0583    4.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    3.4666    4.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    3.3023    3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    2.3787    2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.3444   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754   -2.5948   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9156   -3.5511   -1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477   -4.7642   -1.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4031   -5.8750   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -5.5129   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3070   -5.0444   -2.3792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4141   -6.3179   -2.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -7.0373   -2.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4430   -7.2191   -3.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5310   -7.9537   -2.8943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5041   -8.0723   -4.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9570   -6.8531   -4.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7166  -10.3292   -3.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6010   -8.3227   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7444   -4.6004   -4.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7617   -2.7121   -3.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5159   -2.6526   -3.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    8.5821    2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740    8.0563    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    6.8202    2.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758    8.1768    0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    6.7549   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    8.2894   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    9.7218    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    9.1389   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964    9.4020   -2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    6.9507   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    6.6367   -2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    7.8227   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192    8.1396   -4.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    5.3871   -4.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784    5.7385   -4.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5272    6.6585   -6.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1526    4.2839   -5.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9618    2.9621   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    0.6940   -5.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    2.2321   -5.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.0564   -3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6122    0.3316   -3.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    2.3072   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    2.8036   -3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865    2.5787   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0723    1.2964   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042218562D          

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M  END
> <DATABASE_ID>
NP0198484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H96O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57-48-46(56)44(54)47(41(38-51)59-48)60-49-45(55)43(53)42(52)40(37-50)58-49/h39-56H,3-38H2,1-2H3/t40-,41-,42+,43-,44+,45-,46-,47-,48+,49+/m0/s1

> <INCHI_KEY>
ZNUBJPZXSCDYNG-HAXFEXGJSA-N

> <FORMULA>
C49H96O11

> <MOLECULAR_WEIGHT>
861.296

> <EXACT_MASS>
860.695263911

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
109.16458476504224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
11.984376689333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.48599434017941

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939755260783915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
238.53530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.670  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337  20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336  26.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002  27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  30.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  31.570   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  32.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  33.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  34.650   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  33.880   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  32.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  31.570   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  29.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.001  36.190   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335  36.960   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335  38.500   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.668  39.270   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668  40.810   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.002  41.580   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  38.500   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -9.336  39.270   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.669  38.500   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.669  36.960   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -12.003  36.190   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.003  34.650   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.337  33.880   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -13.337  36.960   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -14.670  36.190   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -13.337  38.500   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -14.670  39.270   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -12.003  39.270   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -12.003  40.810   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -8.002  36.960   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -9.336  36.190   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.668  36.190   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.668  34.650   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   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   19   39                                                       
CONECT   39   38   40   59                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   57                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46   56                                                  
CONECT   56   55                                                            
CONECT   57   44   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   39   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₉₆O₁₁

Average Mass

861.2960 Da

Monoisotopic Mass

860.69526 Da

IUPAC Name

(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5S,6S)-2-{[(2S,3R,4R,5S,6R)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C49H96O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)57-48-46(56)44(54)47(41(38-51)59-48)60-49-45(55)43(53)42(52)40(37-50)58-49/h39-56H,3-38H2,1-2H3/t40-,41-,42+,43-,44+,45-,46-,47-,48+,49+/m0/s1

InChI Key

ZNUBJPZXSCDYNG-HAXFEXGJSA-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 simplexides. These are glycolipids composed of a long chain secondary alcohol glycosylated by an alpha-D-glucosyl-(1->4)-beta-D-galactosyl disaccharide residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Simplexides

Alternative Parents

Substituents

Simplexide backbone
Fatty acyl glycoside of mono- or disaccharide
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
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	11.98	ChemAxon
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	238.54 m³·mol⁻¹	ChemAxon
Polarizability	109.16 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

29408994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71717209

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0198484)

MOL for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0198484 ((2r,3s,4s,5s,6s)-2-{[(2s,3r,4r,5s,6r)-6-(heptatriacontan-19-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)