NP-MRD: Showing NP-Card for (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+ (NP0025290)

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Record Information

Version

2.0

Created at

2021-06-19 17:27:07 UTC

Updated at

2021-06-29 23:50:09 UTC

NP-MRD ID

NP0025290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+

Provided By

JEOL Database JEOL Logo

Description

(2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+ is found in Fadogia agrestis. (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+ was first documented in 2008 (Anero, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 90 92  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119273D          

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M  END
> <DATABASE_ID>
NP0025290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])O[H])\C([H])([H])[H])\C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O14/c1-12(7-6-8-13(2)11-38-26-22(34)20(32)17(29)14(3)39-26)9-10-37-27-24(36)25(19(31)16(5)40-27)42-28-23(35)21(33)18(30)15(4)41-28/h8-9,14-36H,6-7,10-11H2,1-5H3/b12-9-,13-8+/t14-,15+,16+,17-,18+,19+,20+,21-,22+,23-,24-,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
VRXPQJLQNAEBKC-AWXAEZIMSA-N

> <FORMULA>
C28H48O14

> <MOLECULAR_WEIGHT>
608.678

> <EXACT_MASS>
608.304406226

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.99286866102905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.9501648976666682

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207518830458886

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767827180335452

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121825854343284

> <JCHEM_POLAR_SURFACE_AREA>
217.21999999999997

> <JCHEM_REFRACTIVITY>
145.56560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 92  0  0  0  0  0  0  0  0999 V2000
   -2.8489    2.5711   -4.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598    1.9972   -3.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    1.1779   -2.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.4723   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.9061   -0.6598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.0818    0.3154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6260    0.1365    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.4347    0.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6685    1.3483    0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.8889    1.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2820    3.2114    2.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    1.8635    2.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0801    2.0886    3.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    3.4480    3.7526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7367    3.7593    3.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722    2.9717    3.8729 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0895    3.3650    3.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    3.1946    5.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7710    2.3248    6.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.9459    6.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4806    3.3330    7.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    3.7387    5.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5625    5.1400    5.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    0.4848    1.7205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8621   -0.4883    2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    2.4391   -4.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229    1.5502   -5.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    0.4447   -4.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.8623   -4.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.4873   -5.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672   -1.8250   -3.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150   -2.1623   -2.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -3.0643   -1.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421   -4.3185   -2.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819   -5.2304   -2.0394 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4440   -5.0692   -2.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -5.0985   -0.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5305   -6.3517    0.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314   -4.6201    0.0380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8978   -4.5757    1.4736 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -3.2421   -0.5400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0228   -2.2378    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    2.2890   -5.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546    3.6638   -4.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    2.2154   -4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192    0.9471   -2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.6852   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051   -0.6068   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -0.9637    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.1569   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.3234    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    0.9677   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.6473    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    1.2261    2.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401    3.1421    2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    2.6320    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7340    4.1308    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017    1.9106    3.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    3.2150    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9267    2.7758    3.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3044    4.4277    3.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    4.2213    5.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    2.3779    6.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    1.8734    5.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    4.2781    7.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    3.4762    5.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    5.5083    4.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.5085    1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.0819    3.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    3.4616   -4.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683    2.5286   -3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    2.1697   -5.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    1.1743   -6.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.7824   -4.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -2.2283   -5.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -0.7652   -5.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.9935   -4.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -2.7203   -4.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7566   -1.3733   -3.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -2.6081   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -6.2354   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -4.0707   -2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -5.8114   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509   -5.1835   -3.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9610   -4.3885   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -6.2814    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.3516   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -3.6270    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -3.1129   -0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.3955    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 20 21  1  0
 18 20  1  0
 20 22  1  0
 22 14  1  0
 14 15  1  0
 15 16  1  0
 16 18  1  0
 14 13  1  0
 37 39  1  0
 39 41  1  0
 41 33  1  0
 33 34  1  0
 34 35  1  0
 35 37  1  0
 33 32  1  0
 39 40  1  0
 32 31  1  0
 10 12  1  0
 31 29  1  0
 12 24  1  0
 29 28  2  0
 24  6  1  0
 28 27  1  0
  6  7  1  0
 27 26  1  0
  7  8  1  0
 26  2  1  0
  8 10  1  0
  2  3  2  0
  6  5  1  0
  3  4  1  0
  4  5  1  0
 29 30  1  0
  2  1  1  0
 18 19  1  0
 16 17  1  0
 22 23  1  0
 10 11  1  0
  8  9  1  0
 24 25  1  0
 37 38  1  0
 35 36  1  0
 41 42  1  0
 23 67  1  0
 19 63  1  0
 18 62  1  6
 14 57  1  6
 17 59  1  0
 17 60  1  0
 17 61  1  0
 16 58  1  1
 22 66  1  1
 20 64  1  1
 21 65  1  0
 25 69  1  0
 11 55  1  0
 10 54  1  1
  6 49  1  6
  9 51  1  0
  9 52  1  0
  9 53  1  0
  8 50  1  6
 24 68  1  6
 12 56  1  6
 42 90  1  0
 38 86  1  0
 37 85  1  6
 33 80  1  1
 36 82  1  0
 36 83  1  0
 36 84  1  0
 35 81  1  1
 41 89  1  6
 39 87  1  1
 40 88  1  0
 31 78  1  0
 31 79  1  0
 28 74  1  0
 27 72  1  0
 27 73  1  0
 26 70  1  0
 26 71  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.849   2.571  -4.811  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.760   1.997  -3.941  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.071   1.178  -2.916  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.137   0.472  -1.984  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.441   0.906  -0.660  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.807   0.082   0.315  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.626   0.137   0.218  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.158   1.435   0.509  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668   1.348   0.309  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.793   1.889   1.933  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.282   3.211   2.187  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.737   1.863   2.105  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.080   2.089   3.493  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.423   3.448   3.753  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.737   3.759   3.264  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.772   2.972   3.873  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.090   3.365   3.212  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.819   3.195   5.391  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.771   2.325   6.010  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.436   2.946   6.003  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.481   3.333   7.389  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.356   3.739   5.264  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.563   5.140   5.544  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.287   0.485   1.720  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.862  -0.488   2.692  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.355   2.439  -4.303  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.323   1.550  -5.357  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.136   0.445  -4.737  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.822  -0.862  -4.629  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.452  -1.487  -5.129  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.767  -1.825  -3.949  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.215  -2.162  -2.678  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.064  -3.064  -1.962  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.142  -4.319  -2.632  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.082  -5.230  -2.039  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.444  -5.069  -2.708  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.176  -5.098  -0.508  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.531  -6.352   0.083  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.831  -4.620   0.038  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.898  -4.576   1.474  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.482  -3.242  -0.540  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.023  -2.238   0.346  0.00  0.00           O+0
HETATM   43  H   UNK     0      -2.689   2.289  -5.857  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.855   3.664  -4.742  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.843   2.215  -4.522  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.119   0.947  -2.734  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.088   0.685  -2.195  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.305  -0.607  -2.076  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.092  -0.964   0.145  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.776   2.157  -0.224  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.150   2.323   0.425  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.898   0.968  -0.693  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.117   0.647   1.022  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.245   1.226   2.682  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.240   3.142   2.347  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.201   2.632   1.472  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.734   4.131   3.246  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.602   1.911   3.652  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.030   3.215   2.128  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.927   2.776   3.598  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.304   4.428   3.370  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.136   4.221   5.613  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.586   2.378   6.970  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.210   1.873   5.986  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.221   4.278   7.405  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.373   3.476   5.669  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.082   5.508   4.802  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.383   0.508   1.756  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.044  -0.082   3.562  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.415   3.462  -4.700  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.268   2.529  -3.404  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.024   2.170  -5.932  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.399   1.174  -6.089  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.083   0.782  -4.315  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.226  -2.228  -5.903  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.150  -0.765  -5.558  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.975  -1.994  -4.311  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.889  -2.720  -4.570  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.757  -1.373  -3.808  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.061  -2.608  -1.899  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.720  -6.235  -2.290  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.858  -4.071  -2.532  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.158  -5.811  -2.337  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.351  -5.184  -3.793  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.961  -4.388  -0.218  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.246  -6.281   1.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.057  -5.352  -0.221  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.034  -3.627   1.689  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.393  -3.113  -0.527  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.570  -1.395   0.114  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2   26    3    1                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47   48                                             
CONECT    5    6    4                                                       
CONECT    6   24    7    5   49                                             
CONECT    7    6    8                                                       
CONECT    8    7   10    9   50                                             
CONECT    9    8   51   52   53                                             
CONECT   10   12    8   11   54                                             
CONECT   11   10   55                                                       
CONECT   12   13   10   24   56                                             
CONECT   13   12   14                                                       
CONECT   14   22   15   13   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   18   17   58                                             
CONECT   17   16   59   60   61                                             
CONECT   18   20   16   19   62                                             
CONECT   19   18   63                                                       
CONECT   20   21   18   22   64                                             
CONECT   21   20   65                                                       
CONECT   22   20   14   23   66                                             
CONECT   23   22   67                                                       
CONECT   24   12    6   25   68                                             
CONECT   25   24   69                                                       
CONECT   26   27    2   70   71                                             
CONECT   27   28   26   72   73                                             
CONECT   28   29   27   74                                                  
CONECT   29   31   28   30                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   32   29   78   79                                             
CONECT   32   33   31                                                       
CONECT   33   41   34   32   80                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36   81                                             
CONECT   36   35   82   83   84                                             
CONECT   37   39   35   38   85                                             
CONECT   38   37   86                                                       
CONECT   39   37   41   40   87                                             
CONECT   40   39   88                                                       
CONECT   41   39   33   42   89                                             
CONECT   42   41   90                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  184    0
END

RDKit          3D

90 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈O₁₄

Average Mass

608.6780 Da

Monoisotopic Mass

608.30441 Da

IUPAC Name

(2R,3S,4S,5S,6R)-2-{[(2S,3S,4S,5R,6R)-2-{[(2Z,6E)-3,7-dimethyl-8-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,6-dien-1-yl]oxy}-3,5-dihydroxy-6-methyloxan-4-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(\[H])C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@]2([H])O[H])\C([H])([H])[H])\C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C28H48O14/c1-12(7-6-8-13(2)11-38-26-22(34)20(32)17(29)14(3)39-26)9-10-37-27-24(36)25(19(31)16(5)40-27)42-28-23(35)21(33)18(30)15(4)41-28/h8-9,14-36H,6-7,10-11H2,1-5H3/b12-9-,13-8+/t14-,15+,16+,17-,18+,19+,20+,21-,22+,23-,24-,25-,26+,27-,28+/m0/s1

InChI Key

VRXPQJLQNAEBKC-AWXAEZIMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Fadogia agrestis	JEOL database	Anero, R., et al, Phytochem. 69, 805 (2008)

Chemical Taxonomy

Classification

Not classified

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	-0.23	ALOGPS
logP	-0.95	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	217.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.57 m³·mol⁻¹	ChemAxon
Polarizability	62.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Anero, R., et al. (2008). Anero, R., et al, Phytochem. 69, 805 (2008). Phytochem..

Showing NP-Card for (2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+ (NP0025290)

MOL for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

3D MOL for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

3D SDF for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

3D-SDF for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

PDB for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

3D PDB for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

SMILES for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

INCHI for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

Structure for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)

3D Structure for NP0025290 ((2E,6Z)-2,6-dimethyl-8-[(O-alpha-L-rhamnopyranosyl-(1 -3)-alpha-L-rhamnop+)