Np mrd loader

Showing NP-Card for cycloeucalenol linolenate (NP0038096)

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Record Information
Version2.0
Created at2021-06-20 20:52:40 UTC
Updated at2021-06-30 00:10:41 UTC
NP-MRD IDNP0038096
Secondary Accession NumbersNone
Natural Product Identification
Common Namecycloeucalenol linolenate
Provided ByJEOL DatabaseJEOL Logo
Description cycloeucalenol linolenate is found in Brassica rapa L. Pollen. cycloeucalenol linolenate was first documented in 2009 (Li, Y.-H., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0038096 (cycloeucalenol linolenate)


  Mrv1652306202122523D          

128132  0  0  0  0            999 V2000
   -0.9034    2.1655    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2733    3.4773    1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434    3.9726    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7686    3.8291    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.3154   -0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7607    3.8175   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5122    3.5535   -3.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    3.1693   -3.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040    4.0150   -4.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.6547   -3.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8201   -2.6530   -4.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9753   -2.6232   -5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0038096 (cycloeucalenol linolenate)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -0.9034    2.1655    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.4537    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.0069    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    3.4773    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    3.9726    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7686    3.8291    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.3154   -0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7607    3.8175   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.5535   -3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0038096 (cycloeucalenol linolenate)


  Mrv1652306202122523D          

128132  0  0  0  0            999 V2000
   -0.9034    2.1655    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.4537    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.0069    1.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2733    3.4773    1.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4434    3.9726    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7686    3.8291    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.3154   -0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7607    3.8175   -1.7181 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5122    3.5535   -3.1945 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0195    3.1693   -3.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040    4.0150   -4.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.6547   -3.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6660    0.5981   -3.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4950   -0.7503   -3.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0785   -1.2891   -3.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8201   -2.6530   -4.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9753   -2.6232   -5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6864   -2.1707   -4.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3859   -0.8326   -3.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0387   -0.2871   -3.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1221    0.5956   -5.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3409    1.2177   -3.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5705    2.1157   -2.9206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1492    2.6010   -1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3539    3.5280   -1.9725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8540    4.9929   -1.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    0.0013    3.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5070   -0.9718    1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978   -0.1813    4.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    1.7331    3.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398    3.1993    2.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    1.3793    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    1.8883    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    3.6600    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    4.1080    2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    5.0520    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.1870    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1062    2.7881    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    4.4250    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    2.2417   -0.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    4.8938   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765    3.3156   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    2.7927   -3.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    4.4664   -3.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    3.8755   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    5.0875   -4.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    3.7461   -5.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710    1.5983   -4.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295    0.8481   -3.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.4951   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186   -1.4660   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -0.6346   -4.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.4782   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -3.3541   -3.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.9398   -6.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -3.6206   -6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.3293   -6.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -4.1099   -4.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -5.5355   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -4.7752   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -2.4844   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -3.4391    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828   -4.1934    0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -3.4027   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -1.1778    0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0069   -2.0256    0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0175   -2.7561    2.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -1.8049    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112   -0.6726    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    0.2568    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.6266    4.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.2629    4.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7238   -1.5495    5.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -2.7242    6.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5852   -1.3749    7.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -1.4379    5.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -3.7323    7.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -5.0276    6.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -2.8088    4.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -3.5942    4.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -4.9040    3.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -6.4184    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -5.2363    4.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -6.8594    3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577   -5.9722    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6445   -4.3164    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4753    1.7193   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4082   -2.0058    2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3983   -0.0245    3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.1966    4.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]44C([H])([H])[C@]34C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40+,41-,42+,43-,45+,46+,47+,48-/m1/s1

> <INCHI_KEY>
DAMHTSCQIZTQEP-KFMNSPGQSA-N

> <FORMULA>
C48H78O2

> <MOLECULAR_WEIGHT>
687.15

> <EXACT_MASS>
686.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
85.38632991467934

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S,7S,8R,11R,12S,15S,16S)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.42

> <JCHEM_LOGP>
14.239040558333334

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042111015245454

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
217.25440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,6S,7S,8R,11R,12S,15S,16S)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0038096 (cycloeucalenol linolenate)

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -0.9034    2.1655    2.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    1.4537    2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    2.0069    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    3.4773    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    3.9726    0.4665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7686    3.8291    1.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    3.3154   -0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7607    3.8175   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.5535   -3.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.1693   -3.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5040    4.0150   -4.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    1.6547   -3.7622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6660    0.5981   -3.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -0.7503   -3.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0785   -1.2891   -3.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8201   -2.6530   -4.2148 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9753   -2.6232   -5.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -3.2021   -3.8150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5126   -3.5403   -2.4110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -4.4761   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -5.0978   -2.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -4.6248   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0038096 (cycloeucalenol linolenate)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.903   2.166   2.914  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.195   1.454   2.599  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.364   2.007   1.794  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.273   3.477   1.349  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.443   3.973   0.467  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.769   3.829   1.238  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.531   3.315  -0.948  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.761   3.817  -1.718  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.512   3.554  -3.195  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.019   3.169  -3.365  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.504   4.015  -4.569  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.828   1.655  -3.762  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.666   0.598  -3.023  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.495  -0.750  -3.733  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.079  -1.289  -3.523  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.820  -2.653  -4.215  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.975  -2.623  -5.738  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.571  -3.202  -3.815  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.513  -3.540  -2.411  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.397  -4.476  -1.971  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.185  -5.098  -2.669  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.288  -4.625  -0.475  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.834  -3.399   0.252  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.363  -3.332   0.216  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.923  -2.036   0.808  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.650  -1.873   2.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.328  -0.609   2.845  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.043  -0.349   4.327  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.660  -1.372   5.239  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.063  -2.049   6.235  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.630  -1.965   6.675  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.066  -3.326   6.973  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.262  -4.070   6.195  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.773  -3.746   4.813  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.152  -4.835   3.850  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.337  -5.698   3.220  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.154  -5.812   3.357  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.863  -5.365   2.088  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.686  -2.171  -4.035  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.386  -0.833  -3.352  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.039  -0.287  -3.813  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.122   0.596  -5.035  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.341   1.218  -3.734  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.571   2.116  -2.921  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.149   2.601  -1.666  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.354   3.528  -1.972  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.854   4.993  -1.932  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.304   0.001   3.066  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.507  -0.972   1.903  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.398  -0.181   4.120  0.00  0.00           C+0
HETATM   51  H   UNK     0      -1.713   1.733   3.493  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.040   3.199   2.616  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.491   1.379   0.908  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.268   1.888   2.400  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.330   3.660   0.830  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.239   4.108   2.248  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.295   5.052   0.332  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.664   4.187   2.268  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.106   2.788   1.269  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.562   4.425   0.776  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.677   2.242  -0.795  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.906   4.894  -1.563  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.676   3.316  -1.387  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.194   2.793  -3.584  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.768   4.466  -3.748  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.442   3.876  -4.774  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.671   5.088  -4.422  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.043   3.746  -5.486  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.171   1.598  -4.806  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.729   0.848  -3.029  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.357   0.495  -1.978  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.219  -1.466  -3.324  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.730  -0.635  -4.796  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.016  -1.478  -2.440  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.574  -3.354  -3.830  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.270  -1.940  -6.218  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.800  -3.621  -6.157  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.987  -2.329  -6.032  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.777  -4.110  -4.396  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.814  -5.535  -0.168  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.230  -4.775  -0.230  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.418  -2.484  -0.185  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.498  -3.439   1.291  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.783  -4.193   0.749  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.708  -3.403  -0.823  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.511  -1.178   0.263  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.007  -2.026   0.639  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.018  -2.756   2.842  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.572  -1.805   2.487  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.411  -0.673   2.681  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.974   0.257   2.272  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.471   0.627   4.590  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.964  -0.263   4.476  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.724  -1.550   5.083  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.690  -2.724   6.819  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.585  -1.375   7.599  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.002  -1.438   5.953  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.337  -3.732   7.947  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.924  -5.028   6.591  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.197  -2.809   4.440  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.309  -3.594   4.853  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.220  -4.904   3.641  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.796  -6.418   2.543  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.533  -5.236   4.206  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.403  -6.859   3.562  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.558  -5.972   1.229  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.645  -4.316   1.861  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.946  -5.468   2.205  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.637  -2.550  -3.643  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.826  -2.008  -5.111  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.206  -0.146  -3.592  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.377  -0.952  -2.263  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.096   0.894  -5.414  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.590   0.430  -5.837  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.475   1.594  -2.596  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.928   2.959  -3.518  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.584   3.113  -1.032  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.475   1.719  -1.104  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.659   5.707  -2.138  0.00  0.00           H+0
HETATM  120  H   UNK     0       0.055   5.164  -2.662  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.430   5.250  -0.956  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.642  -0.283   3.546  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.240  -0.806   1.120  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.408  -2.006   2.250  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.500  -0.872   1.453  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.262   0.518   4.953  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.398  -0.025   3.704  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.368  -1.197   4.530  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    3   48    1                                                  
CONECT    3    2    4   53   54                                             
CONECT    4    5    3   55   56                                             
CONECT    5    7    6    4   57                                             
CONECT    6    5   58   59   60                                             
CONECT    7    8   46    5   61                                             
CONECT    8    9    7   62   63                                             
CONECT    9   10    8   64   65                                             
CONECT   10   12   46    9   11                                             
CONECT   11   10   66   67   68                                             
CONECT   12   10   13   43   69                                             
CONECT   13   14   12   70   71                                             
CONECT   14   15   13   72   73                                             
CONECT   15   14   16   41   74                                             
CONECT   16   18   15   17   75                                             
CONECT   17   16   76   77   78                                             
CONECT   18   19   39   16   79                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   80   81                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   92   93                                             
CONECT   29   28   30   94                                                  
CONECT   30   29   31   95                                                  
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   98                                                  
CONECT   33   32   34   99                                                  
CONECT   34   33   35  100  101                                             
CONECT   35   34   36  102                                                  
CONECT   36   35   37  103                                                  
CONECT   37   36   38  104  105                                             
CONECT   38   37  106  107  108                                             
CONECT   39   18   40  109  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   43   42   40   15                                             
CONECT   42   41   43  113  114                                             
CONECT   43   44   41   12   42                                             
CONECT   44   43   45  115  116                                             
CONECT   45   46   44  117  118                                             
CONECT   46   45   10    7   47                                             
CONECT   47   46  119  120  121                                             
CONECT   48    2   49   50  122                                             
CONECT   49   48  123  124  125                                             
CONECT   50   48  126  127  128                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   50                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  264    0
END
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3D PDB for NP0038096 (cycloeucalenol linolenate)

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SMILES for NP0038096 (cycloeucalenol linolenate)
[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]44C([H])([H])[C@]34C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0038096 (cycloeucalenol linolenate)
InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40+,41-,42+,43-,45+,46+,47+,48-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC48H78O2
Average Mass687.1500 Da
Monoisotopic Mass686.60018 Da
IUPAC Name(1R,3S,6S,7S,8R,11R,12S,15S,16S)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Traditional Name(1R,3S,6S,7S,8R,11R,12S,15S,16S)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CAS Registry NumberNot Available
SMILES
[H]C([H])=C(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]44C([H])([H])[C@]34C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C48H78O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-44(49)50-42-30-32-47-35-48(47)34-33-45(7)40(38(5)26-25-37(4)36(2)3)29-31-46(45,8)43(48)28-27-41(47)39(42)6/h10-11,13-14,16-17,36,38-43H,4,9,12,15,18-35H2,1-3,5-8H3/b11-10-,14-13-,17-16-/t38-,39+,40+,41-,42+,43-,45+,46+,47+,48-/m1/s1
InChI KeyDAMHTSCQIZTQEP-KFMNSPGQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica rapa L. PollenJEOL database
    • Li, Y.-H., et al, Chem. Pharm. Bull. 57, 401 (2009)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.42ALOGPS
logP14.24ChemAxon
logS-7.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity217.25 m³·mol⁻¹ChemAxon
Polarizability85.39 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Li, Y.-H., et al. (2009). Li, Y.-H., et al, Chem. Pharm. Bull. 57, 401 (2009). Chem. Pharm. Bull..