NP-MRD: Showing NP-Card for .3´-O-β- glucopyranosyl syribioside (NP0341891)

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Record Information

Version

2.0

Created at

2024-10-16 14:50:08 UTC

Updated at

2024-10-18 00:01:49 UTC

NP-MRD ID

NP0341891

Natural Product DOI

https://doi.org/10.57994/3379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

.3´-O-β- glucopyranosyl syribioside

Description

Based on a literature review very few articles have been published on.3´-O-β- glucopyranosyl syribioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132315012D          

 53 61  0  0  1  0            999 V2000
    8.5511    4.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318    4.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    5.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7937    5.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7338    4.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3551    5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932    3.9607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6739    3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334    2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    3.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8699    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293    2.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8100    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    1.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7502    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080    1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6273    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675    0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9462    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.7040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0060    1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2253    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4446    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1421   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.1518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2020    0.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5807    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0426    1.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    2.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2852    2.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    2.5802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7238    3.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    2.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0187    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7007    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0410    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -0.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 17  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 19  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 26  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  1  0  0  0  0
 39 40  1  6  0  0  0
 41 39  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  2  0  0  0  0
 41 51  1  6  0  0  0
 28 52  1  1  0  0  0
 28 53  1  0  0  0  0
 23 53  1  0  0  0  0
M  END


  Mrv2104 01132315012D          

 53 61  0  0  1  0            999 V2000
    8.5511    4.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318    4.4941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9531    5.0369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7937    5.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7338    4.7702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3551    5.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8932    3.9607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6739    3.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334    2.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2719    3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    3.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8699    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0293    2.3324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8100    2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9695    1.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7502    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4080    1.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6273    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    2.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675    0.9802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9462    0.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1654    0.7040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0060    1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2253    1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4446    2.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1421   -0.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614    0.1518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2020    0.9613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5807    0.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    1.5040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0426    1.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6639    2.3135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2852    2.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    2.5802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7238    3.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    2.0374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0187    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    1.2279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7007    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    2.1359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0410    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -0.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    0.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 17  1  1  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 19  1  1  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 30 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 26  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  1  0  0  0  0
 39 40  1  6  0  0  0
 41 39  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  1  0  0  0  0
 47 50  2  0  0  0  0
 41 51  1  6  0  0  0
 28 52  1  1  0  0  0
 28 53  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)[C@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)C[C@H]1O[C@@]3(O)[C@@H](C[C@H](C)O[C@H]3O[C@@H]1C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O16/c1-13-6-21(49-29-25(40)24(39)23(38)19(11-36)47-29)35(44)30(46-13)48-17-8-15-9-20-34(51-20)27(31(15,2)10-18(17)50-35)26(41)28(42)32(3)16(4-5-33(32,34)43)14-7-22(37)45-12-14/h7,13,15-21,23-30,36,38-44H,4-6,8-12H2,1-3H3/t13-,15+,16+,17+,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
KVNVEDCQEASRKH-OHDWCRBBSA-N

> <FORMULA>
C35H50O16

> <MOLECULAR_WEIGHT>
726.769

> <EXACT_MASS>
726.30988553

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23399328834282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,3S,4R,5S,6R,9R,10R,12S,14R,16R,18S,20S,22R,23S,25R)-3,4,9,23-tetrahydroxy-1,5,20-trimethyl-22-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-6-yl]-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
-2.0207464196666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.99044232557054

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.299340052995476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3135945219046774

> <JCHEM_POLAR_SURFACE_AREA>
246.81999999999996

> <JCHEM_REFRACTIVITY>
167.14880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,3S,4R,5S,6R,9R,10R,12S,14R,16R,18S,20S,22R,23S,25R)-3,4,9,23-tetrahydroxy-1,5,20-trimethyl-22-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-6-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  O   UNK     0      15.962   8.887   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.419   8.389   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.579   9.402   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.282  10.913   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.036   8.904   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.196   9.918   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.334   7.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.791   6.896   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      22.089   5.385   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      19.174   6.380   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.717   6.878   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.557   5.865   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.855   4.354   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.312   3.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.610   2.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.067   1.847   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.450   1.332   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      15.695   3.341   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.238   3.838   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.397   4.852   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.993   1.830   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.833   0.816   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.375   1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.078   2.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.621   3.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.461   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.163   3.821   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.758   0.799   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.599  -0.214   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.141   0.283   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.844   1.794   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.684   0.781   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.003   2.808   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.546   3.305   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       8.706   4.319   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.866   5.332   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.249   4.816   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.951   6.327   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.089   3.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.635   5.275   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.386   2.292   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.041   1.542   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.912   2.590   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.560   3.987   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.810   5.332   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.281   5.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.983   7.027   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.328   7.777   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.457   6.729   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.586   7.674   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       6.044   0.791   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      11.056  -0.712   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      12.216   0.301   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   21                                                       
CONECT   18   13   19   20   21                                             
CONECT   19   18   24                                                       
CONECT   20   18                                                            
CONECT   21   18   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   53                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   52   53                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   32   33   41                                             
CONECT   32   31   30                                                       
CONECT   33   31   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   31   42   51                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
CONECT   50   47                                                            
CONECT   51   41                                                            
CONECT   52   28                                                            
CONECT   53   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₁₆

Average Mass

726.7690 Da

Monoisotopic Mass

726.30989 Da

IUPAC Name

4-[(1S,2S,3S,4R,5S,6R,9R,10R,12S,14R,16R,18S,20S,22R,23S,25R)-3,4,9,23-tetrahydroxy-1,5,20-trimethyl-22-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-11,17,19,24-tetraoxaheptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosan-6-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)[C@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)C[C@H]1O[C@@]3(O)[C@@H](C[C@H](C)O[C@H]3O[C@@H]1C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H50O16/c1-13-6-21(49-29-25(40)24(39)23(38)19(11-36)47-29)35(44)30(46-13)48-17-8-15-9-20-34(51-20)27(31(15,2)10-18(17)50-35)26(41)28(42)32(3)16(4-5-33(32,34)43)14-7-22(37)45-12-14/h7,13,15-21,23-30,36,38-44H,4-6,8-12H2,1-3H3/t13-,15+,16+,17+,18+,19+,20-,21+,23+,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35-/m0/s1

InChI Key

KVNVEDCQEASRKH-OHDWCRBBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	paola.rubiano.buitrago@gmail.com	Cornell University	Paola Andrea Rubiano Buitrago	2024-10-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
syriaca		Not Available

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	-2	ChemAxon
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	167.15 m³·mol⁻¹	ChemAxon
Polarizability	74.23 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for .3´-O-β- glucopyranosyl syribioside (NP0341891)

MOL for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

3D MOL for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

3D SDF for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

3D-SDF for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

PDB for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

3D PDB for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

SMILES for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

INCHI for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

Structure for NP0341891 (.3´-O-β- glucopyranosyl syribioside)

3D Structure for NP0341891 (.3´-O-β- glucopyranosyl syribioside)