NP-MRD: Showing NP-Card for O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside (NP0036590)

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Record Information

Version

2.0

Created at

2021-06-20 19:43:24 UTC

Updated at

2021-06-30 00:08:19 UTC

NP-MRD ID

NP0036590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2023565 belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside is found in Carthamus glaucus. O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside was first documented in 2012 (Taglialatela-Scafati, O., et al.). Based on a literature review very few articles have been published on CHEMBL2023565.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121433D          

 74 75  0  0  0  0            999 V2000
    5.9578    2.2439    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.7036    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    3.6560    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.2627   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.5996   -0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3621    1.3765   -0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0749    0.5478    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041   -0.2940    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.3452    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.2801   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3193   -0.6583   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.5687   -2.8677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952   -0.7565   -4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.7164   -2.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6461   -2.2076   -2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0154   -1.1369    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1966   -9.4278   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9825   -1.9889   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -2.3333    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2726    2.9257    6.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
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 10 47  1  6  0  0  0
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 24 62  1  1  0  0  0
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  6 42  1  0  0  0  0
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  4 39  1  0  0  0  0
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  1 33  1  0  0  0  0
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  1 35  1  0  0  0  0
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  8 46  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    5.9578    2.2439    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.7036    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    3.6560    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.2627   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.5996   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0749    0.5478    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4535   -7.5874   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3
 12 11  1  0
  2  1  1  0
 11 10  1  0
  2  3  1  0
  7  9  1  6
 14 15  1  0
  7  8  1  0
 26 64  1  1
 16 17  1  0
 29 30  1  0
 12 13  1  0
 10  9  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 15 53  1  0
 10 47  1  6
 14 52  1  6
 16 54  1  6
 24 62  1  1
 25 63  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  6
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
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 27 65  1  0
 27 66  1  0
 28 67  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END


  Mrv1652306202121433D          

 74 75  0  0  0  0            999 V2000
    5.9578    2.2439    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.7036    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    3.6560    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.2627   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.5996   -0.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3621    1.3765   -0.5183 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0749    0.5478    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041   -0.2940    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.3452    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.2801   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3193   -0.6583   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.5687   -2.8677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952   -0.7565   -4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.7164   -2.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6461   -2.2076   -2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -3.4207   -1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0676   -4.3858   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -5.5848   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -5.8740   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -6.4619   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -7.5874   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -8.1406   -3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -8.4086   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -2.4017   -0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5879   -3.0531    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    1.4576    1.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3992    0.6473    3.2762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2296    1.4473    4.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    2.6405    4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.4298    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.2624    2.8281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6190    2.2933    1.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2228    1.5461    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.7351    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    3.1008    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.1585    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    4.5213    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    4.0412    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    1.5848   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    3.3156    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.1177   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.7222   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.7107   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -0.7290    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.1369    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.2984    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7042   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.9793   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.2376   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0208   -4.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.3910   -5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -3.4240   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.9299   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.9388   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -6.1375   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -7.4199   -3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -8.4485   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -9.0178   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -8.4579   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -9.4278   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -7.9917   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.9889   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -2.3333    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.1539    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.2641    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.2208    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    1.0110    5.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.9257    6.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    3.5799    5.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.4100    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    4.1171    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    3.6540    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    1.6286    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.8800    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
  6  5  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 26  7  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  2  3  0  0  0
 21 22  1  0  0  0  0
 10 24  1  0  0  0  0
 24 16  1  0  0  0  0
 16 14  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 12  1  0  0  0  0
  4  2  2  3  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  6  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 26 64  1  1  0  0  0
 16 17  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
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 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 15 53  1  0  0  0  0
 10 47  1  6  0  0  0
 14 52  1  6  0  0  0
 16 54  1  6  0  0  0
 24 62  1  1  0  0  0
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 13 51  1  0  0  0  0
 12 48  1  6  0  0  0
  6 42  1  0  0  0  0
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  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 39  1  0  0  0  0
 27 65  1  0  0  0  0
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 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,15,19-20,22-25,28-29H,8,11-14H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
HEVSYGGJPULUNF-SVCOBJLLSA-N

> <FORMULA>
C26H42O6

> <MOLECULAR_WEIGHT>
450.616

> <EXACT_MASS>
450.298139072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.599307012425996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-{[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxan-4-yl 3-methylbut-2-enoate

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
5.248787850666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274600376794428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.270499315223773

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6272395503816863

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
126.8118

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-{[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxan-4-yl 3-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    5.9578    2.2439    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.7036    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    3.6560    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.2627   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.5996   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.3765   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.5478    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041   -0.2940    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.3452    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.2801   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3193   -0.6583   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.5687   -2.8677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952   -0.7565   -4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.7164   -2.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6461   -2.2076   -2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -3.4207   -1.3300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0676   -4.3858   -1.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -5.5848   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -5.8740   -2.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0217   -6.4619   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -7.5874   -1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401   -8.1406   -3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -8.4086   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -2.4017   -0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5879   -3.0531    1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438    1.4576    1.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3992    0.6473    3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.4473    4.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    2.6405    4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.4298    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.2624    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    2.2933    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.5461    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.7351    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    3.1008    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.1585    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    4.5213    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    4.0412    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    1.5848   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    3.3156    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.1177   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.7222   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.7107   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -0.7290    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.1369    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.2984    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7042   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.9793   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.2376   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0208   -4.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.3910   -5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -3.4240   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.9299   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.9388   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -6.1375   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -7.4199   -3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -8.4485   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -9.0178   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -8.4579   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -9.4278   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -7.9917   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.9889   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -2.3333    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.1539    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.2641    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.2208    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    1.0110    5.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.9257    6.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    3.5799    5.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.4100    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    4.1171    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    3.6540    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    1.6286    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.8800    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0
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 18 19  2  0
 17 18  1  0
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  4  2  2  3
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  7  9  1  6
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 10  9  1  0
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 30 68  1  0
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 30 70  1  0
M  END

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       5.958   2.244   0.926  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.525   2.704   0.836  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.120   3.656   1.928  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.728   2.263  -0.158  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.287   2.600  -0.414  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.362   1.377  -0.518  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.075   0.548   0.770  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.304  -0.294   1.174  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.045  -0.345   0.557  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.022  -1.280  -0.527  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.319  -0.658  -1.759  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.297  -1.569  -2.868  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.595  -0.757  -4.122  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.303  -2.716  -2.665  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.646  -2.208  -2.667  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.022  -3.421  -1.330  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.068  -4.386  -1.056  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.923  -5.585  -1.676  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.050  -5.874  -2.474  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.022  -6.462  -1.210  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.454  -7.587  -1.811  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.940  -8.141  -3.113  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.549  -8.409  -1.183  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.982  -2.402  -0.188  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.588  -3.053   1.035  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.644   1.458   1.978  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.399   0.647   3.276  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.230   1.447   4.382  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.819   2.640   4.196  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.404   3.430   5.330  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.932   3.262   2.828  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.619   2.293   1.683  0.00  0.00           C+0
HETATM   33  H   UNK     0       6.223   1.546   0.125  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.133   1.735   1.880  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.636   3.101   0.858  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.183   3.159   2.901  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.791   4.521   1.939  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.104   4.041   1.820  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.159   1.585  -0.896  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.885   3.316   0.304  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.255   3.118  -1.382  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.405   1.722  -0.931  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.770   0.711  -1.291  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.800  -0.729   0.299  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.015  -1.137   1.812  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.049   0.298   1.712  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.030  -1.704  -0.588  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.718  -1.979  -2.954  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.557  -0.238  -4.044  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.165   0.021  -4.258  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.606  -1.391  -5.013  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.240  -3.424  -3.499  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.225  -2.930  -2.363  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.054  -3.939  -1.361  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.479  -6.138  -0.278  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.366  -7.420  -3.698  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.779  -8.448  -3.747  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.312  -9.018  -2.928  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.417  -8.458  -1.849  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.197  -9.428  -0.994  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.887  -7.992  -0.228  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.982  -1.989  -0.011  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.534  -2.333   1.694  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.465   2.154   2.192  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.357   0.264   3.648  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.242  -0.221   3.084  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.184   1.011   5.377  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.273   2.926   6.293  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.477   3.580   5.175  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.921   4.410   5.398  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.246   4.117   2.777  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.946   3.654   2.680  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.479   1.629   1.528  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.506   2.880   0.766  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39                                                  
CONECT    5    6    4   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6   26    9    8                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   10                                                       
CONECT   10   24   11    9   47                                             
CONECT   11   12   10                                                       
CONECT   12   14   11   13   48                                             
CONECT   13   12   49   50   51                                             
CONECT   14   16   12   15   52                                             
CONECT   15   14   53                                                       
CONECT   16   24   14   17   54                                             
CONECT   17   18   16                                                       
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   21   55                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   56   57   58                                             
CONECT   23   21   59   60   61                                             
CONECT   24   25   10   16   62                                             
CONECT   25   24   63                                                       
CONECT   26    7   27   32   64                                             
CONECT   27   26   28   65   66                                             
CONECT   28   27   29   67                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29   68   69   70                                             
CONECT   31   29   32   71   72                                             
CONECT   32   26   31   73   74                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
    5.9578    2.2439    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.7036    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    3.6560    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.2627   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.5996   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    1.3765   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    0.5478    0.7702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041   -0.2940    1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.3452    0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -1.2801   -0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3193   -0.6583   -1.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   -1.5687   -2.8677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5952   -0.7565   -4.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -2.7164   -2.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6461   -2.2076   -2.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9401   -8.1406   -3.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5493   -8.4086   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6438    1.4576    1.9778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3992    0.6473    3.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.4473    4.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    2.6405    4.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.4298    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324    3.2624    2.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    2.2933    1.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2228    1.5461    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    1.7351    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6361    3.1008    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834    3.1585    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    4.5213    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045    4.0412    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1590    1.5848   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847    3.3156    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    3.1177   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    1.7222   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696    0.7107   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -0.7290    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.1369    1.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    0.2984    1.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7042   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -1.9793   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -0.2376   -4.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    0.0208   -4.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -1.3910   -5.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -3.4240   -3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -2.9299   -2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -3.9388   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4786   -6.1375   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -7.4199   -3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788   -8.4485   -3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -9.0178   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4171   -8.4579   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -9.4278   -0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8867   -7.9917   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825   -1.9889   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -2.3333    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    2.1539    2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569    0.2641    3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417   -0.2208    3.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    1.0110    5.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.9257    6.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    3.5799    5.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210    4.4100    5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    4.1171    2.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    3.6540    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    1.6286    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5064    2.8800    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0
  6  5  1  0
 18 20  1  0
 18 19  2  0
 17 18  1  0
 21 23  1  0
  6  7  1  0
  5  4  1  0
 26  7  1  0
 26 27  1  0
 20 21  2  3
 21 22  1  0
 10 24  1  0
 24 16  1  0
 16 14  1  0
 26 32  1  0
 27 28  1  0
 28 29  2  0
 29 31  1  0
 31 32  1  0
 14 12  1  0
  4  2  2  3
 12 11  1  0
  2  1  1  0
 11 10  1  0
  2  3  1  0
  7  9  1  6
 14 15  1  0
  7  8  1  0
 26 64  1  1
 16 17  1  0
 29 30  1  0
 12 13  1  0
 10  9  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 15 53  1  0
 10 47  1  6
 14 52  1  6
 16 54  1  6
 24 62  1  1
 25 63  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 12 48  1  6
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  4 39  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 31 71  1  0
 31 72  1  0
 32 73  1  0
 32 74  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₆

Average Mass

450.6160 Da

Monoisotopic Mass

450.29814 Da

IUPAC Name

(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-{[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxan-4-yl 3-methylbut-2-enoate

Traditional Name

(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-{[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxy}oxan-4-yl 3-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])OC(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H42O6/c1-16(2)9-8-14-26(7,20-12-10-18(5)11-13-20)32-25-23(29)24(22(28)19(6)30-25)31-21(27)15-17(3)4/h9-10,15,19-20,22-25,28-29H,8,11-14H2,1-7H3/t19-,20-,22+,23-,24+,25+,26+/m1/s1

InChI Key

HEVSYGGJPULUNF-SVCOBJLLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Carthamus glaucus	JEOL database	Taglialatela-Scafati, O., et al, J. Nat. Prod. 75, 453 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Bisabolane sesquiterpenoid
Sesquiterpenoid
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen 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	4.92	ALOGPS
logP	5.25	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	126.81 m³·mol⁻¹	ChemAxon
Polarizability	52.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

28500771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57380393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taglialatela-Scafati, O., et al. (2012). Taglialatela-Scafati, O., et al, J. Nat. Prod. 75, 453 (2012). J. Nat. Prod..

Showing NP-Card for O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside (NP0036590)

MOL for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

3D MOL for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

3D SDF for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

3D-SDF for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

PDB for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

3D PDB for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

SMILES for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

INCHI for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

Structure for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)

3D Structure for NP0036590 (O-3'-senecioyl alpha-bisabolol beta-D-fucopyranoside)