NP-MRD: Showing NP-Card for C-3' epi-syrioside (NP0341892)

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Record Information

Version

2.0

Created at

2024-10-16 14:54:22 UTC

Updated at

2024-10-16 16:00:48 UTC

NP-MRD ID

NP0341892

Natural Product DOI

https://doi.org/10.57994/3380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-3' epi-syrioside

Description

Based on a literature review very few articles have been published on C-3' epi-syrioside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132315062D          

 54 62  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  1  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
    7.7867    1.2468    0.0000 H   0  0  0  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
    3.4213    1.2279    0.0000 C   0  0  2  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
    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
    2.4428    2.1359    0.0000 C   0  0  1  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
    2.3878    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.7644    0.0000 O   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
    1.8816    4.9853    0.0000 O   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
    2.7007    0.8262    0.0000 C   0  0  0  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  0  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
    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  1  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  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 19  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 32 46  1  6  0  0  0
 31 46  1  6  0  0  0
 32 47  1  0  0  0  0
 47 27  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 35 51  1  0  0  0  0
 51 52  2  0  0  0  0
 29 53  1  1  0  0  0
 29 54  1  0  0  0  0
 24 54  1  0  0  0  0
M  END


  Mrv2104 01132315062D          

 54 62  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  1  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
    7.7867    1.2468    0.0000 H   0  0  0  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
    3.4213    1.2279    0.0000 C   0  0  2  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
    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
    2.4428    2.1359    0.0000 C   0  0  1  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
    2.3878    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    4.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    3.7644    0.0000 O   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
    1.8816    4.9853    0.0000 O   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
    2.7007    0.8262    0.0000 C   0  0  0  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  0  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
    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  1  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  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 19  1  1  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  0  0  0  0
 40 43  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 32 46  1  6  0  0  0
 31 46  1  6  0  0  0
 32 47  1  0  0  0  0
 47 27  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 35 51  1  0  0  0  0
 51 52  2  0  0  0  0
 29 53  1  1  0  0  0
 29 54  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)C(=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@@]3([H])O[C@@H]1C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O16/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/h7,13,15-21,23-27,29-30,36,38-41,43-44H,4-6,8-12H2,1-3H3/t13-,15+,16+,17+,18+,19+,20-,21-,23+,24-,25+,26-,27+,29-,30-,31-,32-,33+,34-,35-/m0/s1

> <INCHI_KEY>
ZXMHACCBOVQQFZ-HJILPHRESA-N

> <FORMULA>
C35H48O16

> <MOLECULAR_WEIGHT>
724.753

> <EXACT_MASS>
724.294235466

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.57386089466752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20S,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-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-4-one

> <JCHEM_LOGP>
-1.2533810276666677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.948862481217526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.281739084374593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835662207564

> <JCHEM_POLAR_SURFACE_AREA>
243.65999999999997

> <JCHEM_REFRACTIVITY>
166.45719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20S,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-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-4-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  H   UNK     0      14.535   2.327   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      14.833   0.816   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.375   1.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.078   2.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.621   3.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.461   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.163   3.821   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.758   0.799   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.599  -0.214   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.141   0.283   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.844   1.794   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.386   2.292   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.044   0.791   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.089   3.803   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.635   5.275   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.560   3.987   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.810   5.332   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.457   6.729   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.328   7.777   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.983   7.027   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.281   5.516   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.512   9.306   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.912   2.590   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.041   1.542   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.684   0.781   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.003   2.808   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       7.546   3.305   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       8.706   4.319   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.866   5.332   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.249   4.816   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.951   6.327   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      11.056  -0.712   0.000  0.00  0.00           H+0
HETATM   54  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   25                                                       
CONECT   20   18                                                            
CONECT   21   18   17   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   54                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   47                                             
CONECT   28   27                                                            
CONECT   29   27   30   53   54                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   46   47                                             
CONECT   33   32   34   35   45                                             
CONECT   34   33                                                            
CONECT   35   33   36   37   51                                             
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
CONECT   43   40                                                            
CONECT   44   37   45                                                       
CONECT   45   44   33                                                       
CONECT   46   32   31                                                       
CONECT   47   32   27   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   35   52                                                  
CONECT   52   51                                                            
CONECT   53   29                                                            
CONECT   54   29   24                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈O₁₆

Average Mass

724.7530 Da

Monoisotopic Mass

724.29424 Da

IUPAC Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20S,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-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-4-one

Traditional Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20S,22S,23S,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-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-4-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@H]3O[C@]33[C@]([H])([C@H](O)C(=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@@]3([H])O[C@@H]1C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C35H48O16/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/h7,13,15-21,23-27,29-30,36,38-41,43-44H,4-6,8-12H2,1-3H3/t13-,15+,16+,17+,18+,19+,20-,21-,23+,24-,25+,26-,27+,29-,30-,31-,32-,33+,34-,35-/m0/s1

InChI Key

ZXMHACCBOVQQFZ-HJILPHRESA-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

Not Available

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	-1.3	ChemAxon
pKa (Strongest Acidic)	9.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	243.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	166.46 m³·mol⁻¹	ChemAxon
Polarizability	73.57 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 C-3' epi-syrioside (NP0341892)

MOL for NP0341892 (C-3' epi-syrioside)

3D MOL for NP0341892 (C-3' epi-syrioside)

3D SDF for NP0341892 (C-3' epi-syrioside)

3D-SDF for NP0341892 (C-3' epi-syrioside)

PDB for NP0341892 (C-3' epi-syrioside)

3D PDB for NP0341892 (C-3' epi-syrioside)

SMILES for NP0341892 (C-3' epi-syrioside)

INCHI for NP0341892 (C-3' epi-syrioside)

Structure for NP0341892 (C-3' epi-syrioside)

3D Structure for NP0341892 (C-3' epi-syrioside)