NP-MRD: Showing NP-Card for apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+ (NP0033432)

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Record Information

Version

2.0

Created at

2021-06-19 23:58:44 UTC

Updated at

2021-06-30 00:03:12 UTC

NP-MRD ID

NP0033432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+

Provided By

JEOL Database JEOL Logo

Description

Euryanoside belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+ is found in Cephalotaxus koreana and Eurya japonica. apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+ was first documented in 1992 (PMID: 1431944). Based on a literature review very few articles have been published on Euryanoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101583D          

 76 80  0  0  0  0            999 V2000
   -2.3498   -2.9248   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.8093   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1018   -2.3263   -3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.3867   -3.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4275   -1.2115   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2999   -0.7961   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3954   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5854    0.0529    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1677   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0098   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7838   -3.3410    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -2.3498   -2.9248   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.8093   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2518   -1.5313   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2127    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -3.3009   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -3.6572   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 39 31  1  0
  4  2  1  0
 31 32  1  0
  2  3  2  0
  2  1  1  0
 39 40  1  0
 37 38  1  0
 12 11  2  0
 11 10  1  0
 10 28  2  0
 35 33  1  0
 15 14  2  0
 14 12  1  0
 15 28  1  0
 32 33  1  0
 35 37  1  0
 33 34  1  0
  8 29  1  0
 29 41  1  0
 41 43  1  0
 15 16  1  0
 28 26  1  0
 26 25  1  0
 25 17  2  0
 17 16  1  0
 43  6  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
 20 21  2  0
 43 44  1  0
 21 23  1  0
 41 42  1  0
 23 24  2  0
 24 18  1  0
 29 30  1  0
 21 22  1  0
 12 13  1  0
 10  9  1  0
 37 39  1  0
 26 27  2  0
 35 36  1  0
 31 30  1  0
  6  5  1  0
  8  9  1  0
 36 68  1  0
 35 67  1  1
 31 62  1  1
 39 71  1  6
 40 72  1  0
 37 69  1  1
 38 70  1  0
 33 63  1  6
 34 64  1  0
 34 65  1  0
 34 66  1  0
  8 51  1  6
 43 75  1  1
 44 76  1  0
 41 73  1  6
 42 74  1  0
 29 61  1  1
  5 48  1  0
  5 49  1  0
  6 50  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 11 52  1  0
 14 54  1  0
 25 60  1  0
 19 55  1  0
 20 56  1  0
 23 58  1  0
 24 59  1  0
 22 57  1  0
 13 53  1  0
M  END


  Mrv1652306202101583D          

 76 80  0  0  0  0            999 V2000
   -2.3498   -2.9248   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.8093   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.6239   -4.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.3263   -3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.3867   -3.8645 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4275   -1.2115   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2999   -0.7961   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3954   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5854    0.0529    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1677   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0098   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.1115   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    1.9694   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    3.3720   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    3.5242   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    4.7987    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    5.0077    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    6.4024    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    7.0293    2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    8.3551    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    9.0613    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   10.3543    3.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    8.4664    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    7.1424    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    4.0425    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.6651    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.7987    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.4274    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -1.5877    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -1.1465    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4977    2.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1885    2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.3816    3.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3259   -2.8652    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.5808    5.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7275    0.8223    4.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.8479    5.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1608   -2.1542    5.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.7093    4.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0861   -1.1682    4.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.1988   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8327   -3.4258    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.4899   -1.7841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1479   -2.9357   -2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.5077   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -3.5867   -5.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.4783   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.7693   -4.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.4151   -4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4213   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.4405   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.0178   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.1039   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    4.2296   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    6.4970    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    8.8143    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   10.6346    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    9.0293    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    6.6915    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    4.2038    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.3640    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -2.5759    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.9546    3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -3.0082    5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -3.3410    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -3.4080    4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.8193    6.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.9922    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.1358    6.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.2685    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.3510    3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.9853    3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.5313   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2127    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -3.3009   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -3.6572   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 39 31  1  0  0  0  0
  4  2  1  0  0  0  0
 31 32  1  0  0  0  0
  2  3  2  0  0  0  0
  2  1  1  0  0  0  0
 39 40  1  0  0  0  0
 37 38  1  0  0  0  0
 12 11  2  0  0  0  0
 11 10  1  0  0  0  0
 10 28  2  0  0  0  0
 35 33  1  0  0  0  0
 15 14  2  0  0  0  0
 14 12  1  0  0  0  0
 15 28  1  0  0  0  0
 32 33  1  0  0  0  0
 35 37  1  0  0  0  0
 33 34  1  0  0  0  0
  8 29  1  0  0  0  0
 29 41  1  0  0  0  0
 41 43  1  0  0  0  0
 15 16  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 17  2  0  0  0  0
 17 16  1  0  0  0  0
 43  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  2  0  0  0  0
  7  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 43 44  1  0  0  0  0
 21 23  1  0  0  0  0
 41 42  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
 37 39  1  0  0  0  0
 26 27  2  0  0  0  0
 35 36  1  0  0  0  0
 31 30  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 36 68  1  0  0  0  0
 35 67  1  1  0  0  0
 31 62  1  1  0  0  0
 39 71  1  6  0  0  0
 40 72  1  0  0  0  0
 37 69  1  1  0  0  0
 38 70  1  0  0  0  0
 33 63  1  6  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
  8 51  1  6  0  0  0
 43 75  1  1  0  0  0
 44 76  1  0  0  0  0
 41 73  1  6  0  0  0
 42 74  1  0  0  0  0
 29 61  1  1  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6 50  1  6  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 11 52  1  0  0  0  0
 14 54  1  0  0  0  0
 25 60  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 22 57  1  0  0  0  0
 13 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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([H])=C(O[H])C([H])=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O15/c1-11-22(34)24(36)26(38)28(40-11)44-27-25(37)23(35)20(10-39-12(2)30)43-29(27)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1

> <INCHI_KEY>
XWKQNYZOJMXAQE-LUPQTMGSSA-N

> <FORMULA>
C29H32O15

> <MOLECULAR_WEIGHT>
620.56

> <EXACT_MASS>
620.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.144374968642076

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.4941792283333328

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.726954944852581

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525897339373921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
145.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
   -2.3498   -2.9248   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.8093   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.6239   -4.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.3263   -3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.3867   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.2115   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2999   -0.7961   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3954   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5854    0.0529    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1677   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0098   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.1115   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    1.9694   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    3.3720   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    3.5242   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    4.7987    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    5.0077    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    6.4024    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    7.0293    2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    8.3551    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    9.0613    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   10.3543    3.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    8.4664    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    7.1424    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    4.0425    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.6651    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.7987    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.4274    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -1.5877    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -1.1465    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4977    2.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1885    2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.3816    3.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3259   -2.8652    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.5808    5.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7275    0.8223    4.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.8479    5.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1608   -2.1542    5.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.7093    4.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0861   -1.1682    4.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.1988   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8327   -3.4258    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.4899   -1.7841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1479   -2.9357   -2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.5077   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -3.5867   -5.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.4783   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.7693   -4.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.4151   -4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4213   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.4405   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.0178   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.1039   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    4.2296   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    6.4970    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    8.8143    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   10.6346    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    9.0293    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    6.6915    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    4.2038    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.3640    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -2.5759    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.9546    3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -3.0082    5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -3.3410    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -3.4080    4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.8193    6.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.9922    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.1358    6.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.2685    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.3510    3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.9853    3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.5313   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2127    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -3.3009   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -3.6572   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 39 31  1  0
  4  2  1  0
 31 32  1  0
  2  3  2  0
  2  1  1  0
 39 40  1  0
 37 38  1  0
 12 11  2  0
 11 10  1  0
 10 28  2  0
 35 33  1  0
 15 14  2  0
 14 12  1  0
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 32 33  1  0
 35 37  1  0
 33 34  1  0
  8 29  1  0
 29 41  1  0
 41 43  1  0
 15 16  1  0
 28 26  1  0
 26 25  1  0
 25 17  2  0
 17 16  1  0
 43  6  1  0
 17 18  1  0
  6  7  1  0
 18 19  2  0
  7  8  1  0
 19 20  1  0
 20 21  2  0
 43 44  1  0
 21 23  1  0
 41 42  1  0
 23 24  2  0
 24 18  1  0
 29 30  1  0
 21 22  1  0
 12 13  1  0
 10  9  1  0
 37 39  1  0
 26 27  2  0
 35 36  1  0
 31 30  1  0
  6  5  1  0
  8  9  1  0
 36 68  1  0
 35 67  1  1
 31 62  1  1
 39 71  1  6
 40 72  1  0
 37 69  1  1
 38 70  1  0
 33 63  1  6
 34 64  1  0
 34 65  1  0
 34 66  1  0
  8 51  1  6
 43 75  1  1
 44 76  1  0
 41 73  1  6
 42 74  1  0
 29 61  1  1
  5 48  1  0
  5 49  1  0
  6 50  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
 11 52  1  0
 14 54  1  0
 25 60  1  0
 19 55  1  0
 20 56  1  0
 23 58  1  0
 24 59  1  0
 22 57  1  0
 13 53  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      -2.350  -2.925  -4.199  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.350  -1.809  -4.149  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.645  -0.624  -4.251  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.102  -2.326  -3.972  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.985  -1.387  -3.865  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.428  -1.212  -2.403  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.300  -0.796  -1.637  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.612  -0.395  -0.297  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.585   0.053   0.378  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.130   1.168  -0.204  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.810   1.010  -1.415  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.314   2.111  -2.088  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.860   1.969  -3.329  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.247   3.372  -1.516  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.644   3.524  -0.263  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.637   4.799   0.250  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.077   5.008   1.498  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.166   6.402   1.974  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.089   7.029   2.622  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.187   8.355   3.058  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.364   9.061   2.840  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.504  10.354   3.247  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.439   8.466   2.193  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.339   7.142   1.758  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.520   4.043   2.240  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.461   2.665   1.722  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.085   1.799   2.394  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.081   2.427   0.401  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.230  -1.588   0.485  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.826  -1.147   1.721  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.076  -1.498   2.900  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.299  -1.188   2.756  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.102  -1.382   3.926  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.326  -2.865   4.202  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.543  -0.581   5.116  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.728   0.822   4.860  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.946  -0.848   5.350  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.161  -2.154   5.900  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.736  -0.709   4.050  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.086  -1.168   4.268  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.380  -2.199  -0.332  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.833  -3.426   0.270  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.989  -2.490  -1.784  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.148  -2.936  -2.492  0.00  0.00           O+0
HETATM   45  H   UNK     0      -3.351  -2.508  -4.342  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.125  -3.587  -5.040  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.335  -3.478  -3.257  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.810  -1.769  -4.475  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.701  -0.415  -4.285  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.190  -0.421  -2.392  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.325   0.441  -0.315  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.925   0.018  -1.837  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.570   1.104  -3.693  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.659   4.230  -2.040  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.846   6.497   2.786  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.661   8.814   3.556  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.683  10.635   3.684  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.353   9.029   2.026  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.192   6.691   1.254  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.106   4.204   3.228  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.477  -2.364   0.676  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.211  -2.576   3.043  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.080  -0.955   3.669  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.990  -3.008   5.059  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.784  -3.341   3.327  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.397  -3.408   4.390  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.115  -0.819   6.019  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.492   0.992   3.918  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.344  -0.136   6.083  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.134  -2.268   5.890  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.801   0.351   3.780  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.549  -0.985   3.428  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.252  -1.531  -0.314  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.032  -3.213   1.201  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.251  -3.301  -1.810  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.519  -3.657  -1.944  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   48   49                                             
CONECT    6   43    7    5   50                                             
CONECT    7    6    8                                                       
CONECT    8   29    7    9   51                                             
CONECT    9   10    8                                                       
CONECT   10   11   28    9                                                  
CONECT   11   12   10   52                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   53                                                       
CONECT   14   15   12   54                                                  
CONECT   15   14   28   16                                                  
CONECT   16   15   17                                                       
CONECT   17   25   16   18                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   57                                                       
CONECT   23   21   24   58                                                  
CONECT   24   23   18   59                                                  
CONECT   25   26   17   60                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   10   15   26                                                  
CONECT   29    8   41   30   61                                             
CONECT   30   29   31                                                       
CONECT   31   39   32   30   62                                             
CONECT   32   31   33                                                       
CONECT   33   35   32   34   63                                             
CONECT   34   33   64   65   66                                             
CONECT   35   33   37   36   67                                             
CONECT   36   35   68                                                       
CONECT   37   38   35   39   69                                             
CONECT   38   37   70                                                       
CONECT   39   31   40   37   71                                             
CONECT   40   39   72                                                       
CONECT   41   29   43   42   73                                             
CONECT   42   41   74                                                       
CONECT   43   41    6   44   75                                             
CONECT   44   43   76                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    8                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   29                                                            
CONECT   62   31                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   41                                                            
CONECT   74   42                                                            
CONECT   75   43                                                            
CONECT   76   44                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
   -2.3498   -2.9248   -4.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497   -1.8093   -4.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445   -0.6239   -4.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.3263   -3.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -1.3867   -3.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -1.2115   -2.4033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2999   -0.7961   -1.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115   -0.3954   -0.2968 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5854    0.0529    0.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    1.1677   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    1.0098   -1.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    2.1115   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    1.9694   -3.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    3.3720   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    3.5242   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366    4.7987    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    5.0077    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    6.4024    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    7.0293    2.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    8.3551    3.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    9.0613    2.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   10.3543    3.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    8.4664    2.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    7.1424    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    4.0425    2.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.6651    1.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    1.7987    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.4274    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -1.5877    0.4845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8264   -1.1465    1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0758   -1.4977    2.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993   -1.1885    2.7560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -1.3816    3.9260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3259   -2.8652    4.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432   -0.5808    5.1157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7275    0.8223    4.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -0.8479    5.3498 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1608   -2.1542    5.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356   -0.7093    4.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0861   -1.1682    4.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -2.1988   -0.3320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8327   -3.4258    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -2.4899   -1.7841 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1479   -2.9357   -2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3508   -2.5077   -4.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1251   -3.5867   -5.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -3.4783   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096   -1.7693   -4.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -0.4151   -4.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4213   -2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.4405   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.0178   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.1039   -3.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    4.2296   -2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    6.4970    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6612    8.8143    3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   10.6346    3.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527    9.0293    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    6.6915    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    4.2038    3.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   -2.3640    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -2.5759    3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.9546    3.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -3.0082    5.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -3.3410    3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -3.4080    4.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.8193    6.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.9922    3.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -0.1358    6.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -2.2685    5.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    0.3510    3.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489   -0.9853    3.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518   -1.5313   -0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -3.2127    1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -3.3009   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191   -3.6572   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 39 31  1  0
  4  2  1  0
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  2  3  2  0
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 13 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₅

Average Mass

620.5600 Da

Monoisotopic Mass

620.17412 Da

IUPAC Name

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-yl]oxy}-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])C(=O)C2=C(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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([H])=C(O[H])C([H])=C2O1

InChI Identifier

InChI=1S/C29H32O15/c1-11-22(34)24(36)26(38)28(40-11)44-27-25(37)23(35)20(10-39-12(2)30)43-29(27)42-19-8-15(32)7-18-21(19)16(33)9-17(41-18)13-3-5-14(31)6-4-13/h3-9,11,20,22-29,31-32,34-38H,10H2,1-2H3/t11-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1

InChI Key

XWKQNYZOJMXAQE-LUPQTMGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Cephalotaxus koreana	JEOL database	Yoon, K. D., et al, J. Nat. Prod. 70, 2029 (2007)
Eurya japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid-5-o-glycoside
Flavonoid o-glycoside
4'-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Heteroaromatic compound
Vinylogous ester
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.62	ALOGPS
logP	-0.49	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.08 m³·mol⁻¹	ChemAxon
Polarizability	61.14 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26393300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24763247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khan IA, Erdelmeier CA, Sticher O, Rali T: New phenolic glucosides from the leaves of Eurya tigang. J Nat Prod. 1992 Sep;55(9):1270-4. doi: 10.1021/np50087a014. [PubMed:1431944 ]
Yoon, K. D., et al. (2007). Yoon, K. D., et al, J. Nat. Prod. 70, 2029 (2007). J. Nat. Prod..

Showing NP-Card for apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+ (NP0033432)

MOL for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

3D MOL for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

3D SDF for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

3D-SDF for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

PDB for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

3D PDB for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

SMILES for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

INCHI for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

Structure for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)

3D Structure for NP0033432 (apigenin 5-O-alpha-L-rhamnopyranosyl(1'''-2'')[6''-O-acetyl]-beta-D-gluco+)