NP-MRD: Showing NP-Card for eryciboside D (NP0035089)

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Record Information

Version

2.0

Created at

2021-06-20 18:37:59 UTC

Updated at

2021-06-30 00:05:52 UTC

NP-MRD ID

NP0035089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eryciboside D

Provided By

JEOL Database JEOL Logo

Description

eryciboside D is found in Erycibe hainanesis. eryciboside D was first documented in 2010 (Song, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120383D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  4  3  2  0
 31 32  1  0
  6  8  1  0
 25 26  2  0
  3 44  1  0
 29 28  1  0
 44 43  2  0
 28 27  2  0
  3  2  1  0
 27 25  1  0
 42  5  2  0
 25 24  1  0
 24 23  1  0
 29 23  1  0
 19 34  1  0
 34 36  1  0
 36 38  1  0
 38 17  1  0
 17 18  1  0
 18 19  1  0
 38 39  1  0
 36 37  1  0
 34 35  1  0
  2  1  1  0
 44 45  1  0
  5  4  1  0
  5  6  1  0
 10 40  1  0
 40 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 43 42  1  0
 14 15  1  0
 29 30  2  0
 40 41  1  0
 23 22  2  0
 10 11  1  6
 22 21  1  0
 10  9  1  0
  9  8  1  0
 16 15  1  0
 21 31  2  0
 32 33  1  0
 17 16  1  0
 19 20  1  0
 43 76  1  0
 42 75  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 77  1  0
 28 62  1  0
 27 61  1  0
 22 60  1  0
 30 63  1  0
 19 59  1  6
 38 71  1  1
 39 72  1  0
 36 69  1  6
 37 70  1  0
 34 67  1  1
 35 68  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 40 73  1  1
 14 55  1  6
 12 53  1  0
 12 54  1  0
 41 74  1  0
 11 52  1  0
  9 50  1  0
  9 51  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
M  END


  Mrv1652306202120383D          

 77 81  0  0  0  0            999 V2000
   -3.7355   -5.0311   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -4.4502   -3.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -3.5196   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.1569   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.1862   -4.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.7660   -4.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.8655   -5.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -2.5239   -3.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.2078   -3.5467 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2152   -3.0404   -2.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0058   -4.4322   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.6498   -1.0406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2882   -1.5008   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.5019   -1.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6306   -1.5677   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3023    0.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9303    0.3354    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5932   -0.5828    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.0953    3.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2125   -1.0598    4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.6702    3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.5666    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.1630    2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0209    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -4.6060    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -5.2849    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -4.3662    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -3.5692    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.9087    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0249    4.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.3969    4.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.4819    5.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.2958    6.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.1891    3.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9010    1.7515    4.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    2.2273    2.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9418    3.3857    3.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    1.6512    1.8670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7264    2.6128    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -2.7600   -2.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4933   -2.5592   -3.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.5789   -5.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.9398   -6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.9042   -5.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -3.2452   -5.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -5.7210   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -4.2624   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -5.6084   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -3.6184   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.4843   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.1338   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -4.5163   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.4532   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.4121   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5964   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.3722   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -0.5018    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.5312    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    0.1230    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -2.7816    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -4.8708    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -3.4041    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.8284    5.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.3938    7.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -1.2376    7.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.1621    6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.9801    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.0049    5.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.5915    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    3.5965    4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    1.4788    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    3.4555    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -3.6031   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -2.5149   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -0.8255   -6.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.4768   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -3.9386   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
  6  7  2  0  0  0  0
 21 20  1  0  0  0  0
  4  3  2  0  0  0  0
 31 32  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
  3 44  1  0  0  0  0
 29 28  1  0  0  0  0
 44 43  2  0  0  0  0
 28 27  2  0  0  0  0
  3  2  1  0  0  0  0
 27 25  1  0  0  0  0
 42  5  2  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 29 23  1  0  0  0  0
 19 34  1  0  0  0  0
 34 36  1  0  0  0  0
 36 38  1  0  0  0  0
 38 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 38 39  1  0  0  0  0
 36 37  1  0  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 44 45  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10 40  1  0  0  0  0
 40 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 12 10  1  0  0  0  0
 43 42  1  0  0  0  0
 14 15  1  0  0  0  0
 29 30  2  0  0  0  0
 40 41  1  0  0  0  0
 23 22  2  0  0  0  0
 10 11  1  6  0  0  0
 22 21  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 16 15  1  0  0  0  0
 21 31  2  0  0  0  0
 32 33  1  0  0  0  0
 17 16  1  0  0  0  0
 19 20  1  0  0  0  0
 43 76  1  0  0  0  0
 42 75  1  0  0  0  0
  4 49  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 45 77  1  0  0  0  0
 28 62  1  0  0  0  0
 27 61  1  0  0  0  0
 22 60  1  0  0  0  0
 30 63  1  0  0  0  0
 19 59  1  6  0  0  0
 38 71  1  1  0  0  0
 39 72  1  0  0  0  0
 36 69  1  6  0  0  0
 37 70  1  0  0  0  0
 34 67  1  1  0  0  0
 35 68  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 40 73  1  1  0  0  0
 14 55  1  6  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 41 74  1  0  0  0  0
 11 52  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-38-17-8-14(3-5-15(17)30)26(36)41-11-29(37)12-42-28(25(29)35)40-10-20-22(32)23(33)24(34)27(45-20)44-19-9-16-13(7-18(19)39-2)4-6-21(31)43-16/h3-9,20,22-25,27-28,30,32-35,37H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,27-,28-,29+/m1/s1

> <INCHI_KEY>
MBQXDSLOXSDQHB-DEWFNKEWSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.559

> <EXACT_MASS>
636.16903495

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
61.60105751107119

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.18838086400000065

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.690923692508091

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.990574267340072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860146822897

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
147.07340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.89e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 81  0  0  0  0  0  0  0  0999 V2000
   -3.7355   -5.0311   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -4.4502   -3.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -3.5196   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.1569   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.1862   -4.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.7660   -4.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.8655   -5.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -2.5239   -3.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.2078   -3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -3.0404   -2.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0058   -4.4322   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.6498   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.5008   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.5019   -1.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6306   -1.5677   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3023    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.3354    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5932   -0.5828    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2125   -1.0598    4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.6702    3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.5666    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.1630    2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0209    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -4.6060    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -5.2849    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -4.3662    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -3.5692    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.9087    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0249    4.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.3969    4.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.4819    5.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.2958    6.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.1891    3.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9010    1.7515    4.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    2.2273    2.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9418    3.3857    3.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    1.6512    1.8670 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7264    2.6128    0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -2.7600   -2.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4933   -2.5592   -3.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.5789   -5.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.9398   -6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.9042   -5.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -3.2452   -5.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -5.7210   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -4.2624   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -5.6084   -2.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -3.6184   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.4843   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.1338   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -4.5163   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.4532   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.4121   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5964   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.3722   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -0.5018    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0363    0.5312    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    0.1230    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555   -2.7816    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -4.8708    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510   -3.4041    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1704   -1.8284    5.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.3938    7.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -1.2376    7.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.1621    6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.9801    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.0049    5.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.5915    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    3.5965    4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3777    1.4788    2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    3.4555    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1088   -3.6031   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4120   -2.5149   -2.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -0.8255   -6.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -1.4768   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -3.9386   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
  6  7  2  0
 21 20  1  0
  4  3  2  0
 31 32  1  0
  6  8  1  0
 25 26  2  0
  3 44  1  0
 29 28  1  0
 44 43  2  0
 28 27  2  0
  3  2  1  0
 27 25  1  0
 42  5  2  0
 25 24  1  0
 24 23  1  0
 29 23  1  0
 19 34  1  0
 34 36  1  0
 36 38  1  0
 38 17  1  0
 17 18  1  0
 18 19  1  0
 38 39  1  0
 36 37  1  0
 34 35  1  0
  2  1  1  0
 44 45  1  0
  5  4  1  0
  5  6  1  0
 10 40  1  0
 40 14  1  0
 14 13  1  0
 13 12  1  0
 12 10  1  0
 43 42  1  0
 14 15  1  0
 29 30  2  0
 40 41  1  0
 23 22  2  0
 10 11  1  6
 22 21  1  0
 10  9  1  0
  9  8  1  0
 16 15  1  0
 21 31  2  0
 32 33  1  0
 17 16  1  0
 19 20  1  0
 43 76  1  0
 42 75  1  0
  4 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45 77  1  0
 28 62  1  0
 27 61  1  0
 22 60  1  0
 30 63  1  0
 19 59  1  6
 38 71  1  1
 39 72  1  0
 36 69  1  6
 37 70  1  0
 34 67  1  1
 35 68  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 40 73  1  1
 14 55  1  6
 12 53  1  0
 12 54  1  0
 41 74  1  0
 11 52  1  0
  9 50  1  0
  9 51  1  0
 33 64  1  0
 33 65  1  0
 33 66  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      -3.736  -5.031  -2.393  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.395  -4.450  -3.514  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.685  -3.520  -4.229  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.353  -3.157  -4.018  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.752  -2.186  -4.840  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.334  -1.766  -4.670  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.184  -0.866  -5.311  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.286  -2.524  -3.730  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.684  -2.208  -3.547  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.215  -3.040  -2.370  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.006  -4.432  -2.640  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.577  -2.650  -1.041  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.288  -1.501  -0.555  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.589  -1.502  -1.165  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.631  -1.568  -0.197  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.003  -0.302   0.361  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.930   0.335   1.261  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.593  -0.583   2.313  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.526  -0.095   3.128  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.212  -1.060   4.147  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.011  -1.670   3.894  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.900  -2.567   2.833  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.332  -3.163   2.597  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.432  -4.021   1.485  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.640  -4.606   1.138  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.772  -5.285   0.125  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.781  -4.366   2.038  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.695  -3.569   3.107  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.435  -2.909   3.411  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.304  -2.025   4.491  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.078  -1.397   4.739  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.158  -0.482   5.734  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.871  -0.296   6.699  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.963   1.189   3.856  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.901   1.752   4.647  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.396   2.227   2.823  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.942   3.386   3.475  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.444   1.651   1.867  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.726   2.613   0.848  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.676  -2.760  -2.045  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.493  -2.559  -3.198  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.494  -1.579  -5.865  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.823  -1.940  -6.078  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.401  -2.904  -5.264  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.705  -3.245  -5.495  0.00  0.00           O+0
HETATM   46  H   UNK     0      -4.436  -5.721  -1.914  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.470  -4.262  -1.661  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.859  -5.608  -2.706  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.773  -3.618  -3.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.207  -2.484  -4.470  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.801  -1.134  -3.361  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.111  -4.516  -3.018  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.680  -3.453  -0.302  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.512  -2.412  -1.117  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.695  -0.596  -1.775  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.301   0.372  -0.449  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.898  -0.502   0.962  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.036   0.531   0.658  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.647   0.123   2.502  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.756  -2.782   2.200  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.703  -4.871   1.776  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.551  -3.404   3.753  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.170  -1.828   5.113  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.493   0.394   7.460  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.123  -1.238   7.198  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.755   0.162   6.245  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.788   0.980   4.548  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.527   1.005   5.164  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.529   2.591   2.258  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.306   3.596   4.190  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.378   1.479   2.418  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.872   3.455   1.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.109  -3.603  -1.490  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.412  -2.515  -2.874  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.037  -0.826  -6.504  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.401  -1.477  -6.872  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.907  -3.939  -4.837  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    4   44    2                                                  
CONECT    4    3    5   49                                                  
CONECT    5   42    4    6                                                  
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10    8   50   51                                             
CONECT   10   40   12   11    9                                             
CONECT   11   10   52                                                       
CONECT   12   13   10   53   54                                             
CONECT   13   14   12                                                       
CONECT   14   40   13   15   55                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   56   57                                             
CONECT   17   38   18   16   58                                             
CONECT   18   17   19                                                       
CONECT   19   34   18   20   59                                             
CONECT   20   21   19                                                       
CONECT   21   20   22   31                                                  
CONECT   22   23   21   60                                                  
CONECT   23   24   29   22                                                  
CONECT   24   25   23                                                       
CONECT   25   26   27   24                                                  
CONECT   26   25                                                            
CONECT   27   28   25   61                                                  
CONECT   28   29   27   62                                                  
CONECT   29   28   23   30                                                  
CONECT   30   31   29   63                                                  
CONECT   31   30   32   21                                                  
CONECT   32   31   33                                                       
CONECT   33   32   64   65   66                                             
CONECT   34   19   36   35   67                                             
CONECT   35   34   68                                                       
CONECT   36   34   38   37   69                                             
CONECT   37   36   70                                                       
CONECT   38   36   17   39   71                                             
CONECT   39   38   72                                                       
CONECT   40   10   14   41   73                                             
CONECT   41   40   74                                                       
CONECT   42    5   43   75                                                  
CONECT   43   44   42   76                                                  
CONECT   44    3   43   45                                                  
CONECT   45   44   77                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   30                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   37                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   45                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

RDKit          3D

77 81  0  0  0  0  0  0  0  0999 V2000
   -3.7355   -5.0311   -2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3949   -4.4502   -3.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -3.5196   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533   -3.1569   -4.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -2.1862   -4.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335   -1.7660   -4.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.8655   -5.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862   -2.5239   -3.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.2078   -3.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -3.0404   -2.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0058   -4.4322   -2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -2.6498   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2882   -1.5008   -0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.5019   -1.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6306   -1.5677   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.3023    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.3354    1.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5932   -0.5828    2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.0953    3.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2125   -1.0598    4.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -1.6702    3.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.5666    2.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.1630    2.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -4.0209    1.4851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396   -4.6060    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -5.2849    0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -4.3662    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -3.5692    3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.9087    3.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.0249    4.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.3969    4.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -0.4819    5.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -0.2958    6.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9628    1.1891    3.8562 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4933   -2.5592   -3.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940   -1.5789   -5.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -1.9398   -6.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008   -2.9042   -5.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -3.2452   -5.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4363   -5.7210   -1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7734   -3.6184   -3.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.4843   -4.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -1.1338   -3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -4.5163   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -3.4532   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -2.4121   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -0.5964   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8975   -0.5018    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7555   -2.7816    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7031   -4.8708    1.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1704   -1.8284    5.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932    0.3938    7.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -1.2376    7.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    0.1621    6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    0.9801    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    1.0049    5.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    2.5915    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    3.5965    4.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4014   -1.4768   -6.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9075   -3.9386   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₆

Average Mass

636.5590 Da

Monoisotopic Mass

636.16903 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)OC([H])([H])[C@]1(O[H])C([H])([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C(OC([H])([H])[H])C([H])=C4C([H])=C([H])C(=O)OC4=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C29H32O16/c1-38-17-8-14(3-5-15(17)30)26(36)41-11-29(37)12-42-28(25(29)35)40-10-20-22(32)23(33)24(34)27(45-20)44-19-9-16-13(7-18(19)39-2)4-6-21(31)43-16/h3-9,20,22-25,27-28,30,32-35,37H,10-12H2,1-2H3/t20-,22-,23+,24-,25+,27-,28-,29+/m1/s1

InChI Key

MBQXDSLOXSDQHB-DEWFNKEWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Erycibe hainanesis	JEOL database	Song, S., et al, J. Nat. Prod. 73, 177 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.54	ALOGPS
logP	-0.19	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	147.07 m³·mol⁻¹	ChemAxon
Polarizability	61.6 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

Not Available

References

General References

Song, S., et al. (2010). Song, S., et al, J. Nat. Prod. 73, 177 (2010). J. Nat. Prod..

Showing NP-Card for eryciboside D (NP0035089)

MOL for NP0035089 (eryciboside D)

3D MOL for NP0035089 (eryciboside D)

3D SDF for NP0035089 (eryciboside D)

3D-SDF for NP0035089 (eryciboside D)

PDB for NP0035089 (eryciboside D)

3D PDB for NP0035089 (eryciboside D)

SMILES for NP0035089 (eryciboside D)

INCHI for NP0035089 (eryciboside D)

Structure for NP0035089 (eryciboside D)

3D Structure for NP0035089 (eryciboside D)