NP-MRD: Showing NP-Card for reevesioside B (NP0042038)

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Record Information

Version

2.0

Created at

2021-06-20 23:48:04 UTC

Updated at

2021-06-30 00:16:54 UTC

NP-MRD ID

NP0042038

Secondary Accession Numbers

None

Natural Product Identification

Common Name

reevesioside B

Provided By

JEOL Database JEOL Logo

Description

reevesioside B is found in Reevesia formosana. reevesioside B was first documented in 2013 (Chang, H.-S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101483D          

 87 93  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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    4.1904    4.0313    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    6.2261    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    5.5294    3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    5.4022    5.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8842    3.1501    4.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    3.2763    5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.6160    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.2654    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.5734    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -2.3991    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.4265    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.4287   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4959   -3.6422    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -5.0108   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -3.5561   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -4.1525   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -4.2171   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -5.4666   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -4.7250   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1683   -2.4841   -5.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -3.2848   -4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 12  1  0
 29 30  1  1
 27 15  1  0
 29 32  1  0
 12 11  1  0
 32 33  1  0
  9  7  1  0
 35  7  1  0
 23 24  1  0
 18 17  1  0
 16 17  1  0
 20 19  1  0
 26 22  1  0
  7  6  1  0
  6  5  1  0
  5 37  1  0
 37 35  1  0
 37 38  1  0
 17 26  1  0
  7  8  1  6
 22 21  1  0
 35 36  1  1
 38 43  1  0
 26 25  1  0
 21 19  1  0
 22 23  1  0
 19 18  1  0
 43 42  1  0
 42 40  1  0
 40 39  1  0
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 25 24  1  0
 12 13  1  1
 35 34  1  0
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  9 51  1  1
 11 10  1  0
 40 41  2  0
 29 28  1  0
 10  9  1  0
 30 31  2  0
 28 27  1  0
 30 75  1  0
 32  9  1  0
  5  4  1  0
 12 14  1  0
  4  2  1  0
 15 16  1  0
  2  1  1  0
 14 15  1  0
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 17 60  1  1
 21 65  1  0
 21 66  1  0
 20 62  1  0
 20 63  1  0
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 19 61  1  6
 26 70  1  1
 22 67  1  1
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 11 54  1  0
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 10 52  1  0
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 34 79  1  0
 34 80  1  0
 28 73  1  0
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 27 71  1  0
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 14 57  1  0
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 13 56  1  0
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 33 78  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END


  Mrv1652306212101483D          

 87 93  0  0  0  0            999 V2000
    0.0334   -1.2219   -7.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.4425   -6.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -0.9113   -5.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -2.3085   -5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.6313   -4.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8058   -1.4737   -3.4498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8279   -2.0359   -2.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1311   -1.7819   -2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.3892   -1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8527    0.1474   -1.0867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9601    0.7472    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8134    0.3614    1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2729    0.7806    2.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.1360    0.9114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5239    1.0027    2.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2641    2.0663    2.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.4143    3.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4122    3.0422    2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    4.2818    2.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0254    4.7718    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    5.2978    3.5070 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7868    4.7539    4.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4221    4.7354    4.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8282    2.9172    5.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    3.3165    4.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4337   -0.3438    2.7661 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9123   -1.4556    1.8640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5113   -1.1787    1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3182    6.2261    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 12  1  0  0  0  0
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 27 15  1  0  0  0  0
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  9  7  1  0  0  0  0
 35  7  1  0  0  0  0
 23 24  1  0  0  0  0
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 17 26  1  0  0  0  0
  7  8  1  6  0  0  0
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 38 43  1  0  0  0  0
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 35 34  1  0  0  0  0
 32 76  1  6  0  0  0
 34 33  1  0  0  0  0
  9 51  1  1  0  0  0
 11 10  1  0  0  0  0
 40 41  2  0  0  0  0
 29 28  1  0  0  0  0
 10  9  1  0  0  0  0
 30 31  2  0  0  0  0
 28 27  1  0  0  0  0
 30 75  1  0  0  0  0
 32  9  1  0  0  0  0
  5  4  1  0  0  0  0
 12 14  1  0  0  0  0
  4  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
  2  3  2  0  0  0  0
 17 60  1  1  0  0  0
 21 65  1  0  0  0  0
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 20 62  1  0  0  0  0
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 20 64  1  0  0  0  0
 19 61  1  6  0  0  0
 26 70  1  1  0  0  0
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 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 11 54  1  0  0  0  0
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 28 73  1  0  0  0  0
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 27 71  1  0  0  0  0
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 14 57  1  0  0  0  0
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 15 59  1  6  0  0  0
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 37 84  1  1  0  0  0
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 13 56  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042038

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])O[C@@]34[H])C([H])([H])C([H])([H])[C@]12C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O11/c1-17-10-23-27(40-16-39-23)28(41-17)43-20-4-8-30(15-33)21-5-7-29(3)26(19-11-25(35)38-14-19)24(42-18(2)34)13-32(29,37)22(21)6-9-31(30,36)12-20/h11,15,17,20-24,26-28,36-37H,4-10,12-14,16H2,1-3H3/t17-,20+,21+,22-,23-,24+,26+,27-,28-,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
LFMGNNRVNLFZQM-KZGQWNTFSA-N

> <FORMULA>
C32H44O11

> <MOLECULAR_WEIGHT>
604.693

> <EXACT_MASS>
604.288362237

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
63.4173442833232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14R,15R)-5-{[(3aR,4R,6R,7aR)-6-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy}-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.119101778333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.787154742582612

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819477272352601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.192410914732987

> <JCHEM_POLAR_SURFACE_AREA>
147.05

> <JCHEM_REFRACTIVITY>
148.7327

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,13S,14R,15R)-5-{[(3aR,4R,6R,7aR)-6-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy}-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
    0.0334   -1.2219   -7.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -1.4425   -6.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -0.9113   -5.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -2.3085   -5.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.6313   -4.3822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8058   -1.4737   -3.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -2.0359   -2.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1311   -1.7819   -2.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -1.3892   -1.0229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8527    0.1474   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601    0.7472    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134    0.3614    1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2729    0.7806    2.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.1360    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.0027    2.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2641    2.0663    2.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    2.4143    3.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4122    3.0422    2.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    4.2818    2.3929 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0254    4.7718    1.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194    5.2978    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    4.7539    4.5734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4221    4.7354    4.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    3.7562    5.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8282    2.9172    5.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    3.3165    4.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4337   -0.3438    2.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.4556    1.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.1787    1.2638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5737   -1.8576    2.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -2.8752    2.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5540   -1.8125   -0.1840 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4155   -3.3472   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3430   -3.9206   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -3.5717   -2.4529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7828   -4.3930   -1.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2264   -3.8778   -3.9499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3202   -4.2849   -4.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3540   -5.4449   -5.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5020   -5.4056   -6.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8231   -6.3037   -7.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -4.2070   -6.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694   -3.4435   -5.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -2.1722   -8.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548   -0.7700   -7.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2124   -0.6275   -4.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.1246   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -0.8263   -3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -1.7255   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.4742   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    0.5566   -1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.4479    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.8406    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.5327    2.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    0.7658   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    2.1998    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.1336    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    1.4918    4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    4.1163    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379    5.7197    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    4.9059    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    4.0313    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    6.2261    3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    5.5294    3.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    5.4022    5.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202    4.2654    5.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    3.1501    4.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714    3.2763    5.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.6160    3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -0.2654    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.5734    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395   -2.3991    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5885   -1.4265    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.4287   -0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2493   -3.8094    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.6422    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -5.0108   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -3.5561   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -4.1525   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923   -4.2171   -2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -5.4666   -1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -4.7250   -3.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6725   -6.2756   -5.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -2.4841   -5.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -3.2848   -4.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 12  1  0
 29 30  1  1
 27 15  1  0
 29 32  1  0
 12 11  1  0
 32 33  1  0
  9  7  1  0
 35  7  1  0
 23 24  1  0
 18 17  1  0
 16 17  1  0
 20 19  1  0
 26 22  1  0
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  5 37  1  0
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 37 38  1  0
 17 26  1  0
  7  8  1  6
 22 21  1  0
 35 36  1  1
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 26 25  1  0
 21 19  1  0
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 25 24  1  0
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 32 76  1  6
 34 33  1  0
  9 51  1  1
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 40 41  2  0
 29 28  1  0
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  5  4  1  0
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 14 57  1  0
 14 58  1  0
 15 59  1  6
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 37 84  1  1
  8 50  1  0
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 36 82  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.033  -1.222  -7.750  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.322  -1.442  -6.297  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.235  -0.911  -5.681  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.585  -2.309  -5.768  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.404  -2.631  -4.382  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.806  -1.474  -3.450  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.828  -2.036  -2.443  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.131  -1.782  -2.983  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.784  -1.389  -1.023  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.853   0.147  -1.087  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.960   0.747   0.303  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.813   0.361   1.248  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.273   0.781   2.547  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.479   1.136   0.911  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.524   1.003   2.033  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.264   2.066   2.964  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.410   2.414   3.755  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.412   3.042   2.949  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.955   4.282   2.393  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.025   4.772   1.425  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.719   5.298   3.507  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.787   4.754   4.573  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.422   4.735   4.153  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.179   3.756   5.011  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.828   2.917   5.594  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.048   3.317   4.958  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.434  -0.344   2.766  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.912  -1.456   1.864  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.511  -1.179   1.264  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.574  -1.858   2.143  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.382  -2.875   2.805  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.554  -1.813  -0.184  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.416  -3.347  -0.167  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.343  -3.921  -1.577  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.580  -3.572  -2.453  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.783  -4.393  -1.947  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.226  -3.878  -3.950  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.320  -4.285  -4.912  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.354  -5.445  -5.571  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.502  -5.406  -6.472  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.823  -6.304  -7.228  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.125  -4.207  -6.344  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.469  -3.443  -5.326  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.088  -2.172  -8.287  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.955  -0.770  -7.866  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.781  -0.542  -8.169  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.659  -2.865  -4.226  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.212  -0.628  -4.015  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.100  -1.125  -2.942  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.243  -0.826  -3.124  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.688  -1.726  -0.495  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.727   0.474  -1.659  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.973   0.557  -1.596  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.921   0.448   0.743  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.025   1.841   0.224  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.724   1.533   2.851  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.902   0.766  -0.030  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.251   2.200   0.764  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.516   1.134   1.583  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.838   1.492   4.163  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.033   4.116   1.823  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.738   5.720   0.961  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.986   4.906   1.935  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.190   4.031   0.635  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.318   6.226   3.085  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.679   5.529   3.986  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.828   5.402   5.459  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.720   4.265   5.814  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.884   3.150   4.437  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.871   3.276   5.681  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.431  -0.616   3.134  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.807  -0.265   3.663  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.644  -1.573   1.053  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.940  -2.399   2.421  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.588  -1.427   2.098  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.329  -1.429  -0.715  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.249  -3.809   0.370  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.496  -3.642   0.365  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.231  -5.011  -1.513  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.583  -3.556  -2.038  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.031  -4.152  -0.909  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.692  -4.217  -2.527  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.568  -5.467  -1.997  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.523  -4.725  -3.949  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.673  -6.276  -5.530  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.168  -2.484  -5.753  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.196  -3.285  -4.527  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   37    4   47                                             
CONECT    6    7    5   48   49                                             
CONECT    7    9   35    6    8                                             
CONECT    8    7   50                                                       
CONECT    9    7   51   10   32                                             
CONECT   10   11    9   52   53                                             
CONECT   11   12   10   54   55                                             
CONECT   12   29   11   13   14                                             
CONECT   13   12   56                                                       
CONECT   14   12   15   57   58                                             
CONECT   15   27   16   14   59                                             
CONECT   16   17   15                                                       
CONECT   17   18   16   26   60                                             
CONECT   18   17   19                                                       
CONECT   19   20   21   18   61                                             
CONECT   20   19   62   63   64                                             
CONECT   21   22   19   65   66                                             
CONECT   22   26   21   23   67                                             
CONECT   23   24   22                                                       
CONECT   24   23   25   68   69                                             
CONECT   25   26   24                                                       
CONECT   26   22   17   25   70                                             
CONECT   27   15   28   71   72                                             
CONECT   28   29   27   73   74                                             
CONECT   29   12   30   32   28                                             
CONECT   30   29   31   75                                                  
CONECT   31   30                                                            
CONECT   32   29   33   76    9                                             
CONECT   33   32   34   77   78                                             
CONECT   34   35   33   79   80                                             
CONECT   35    7   37   36   34                                             
CONECT   36   35   81   82   83                                             
CONECT   37    5   35   38   84                                             
CONECT   38   37   43   39                                                  
CONECT   39   40   38   85                                                  
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43   40                                                       
CONECT   43   38   42   86   87                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   39                                                            
CONECT   86   43                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

RDKit          3D

87 93  0  0  0  0  0  0  0  0999 V2000
    0.0334   -1.2219   -7.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 78  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₁₁

Average Mass

604.6930 Da

Monoisotopic Mass

604.28836 Da

IUPAC Name

(1S,2S,5S,7S,10R,11S,13S,14R,15R)-5-{[(3aR,4R,6R,7aR)-6-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy}-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

Traditional Name

(1S,2S,5S,7S,10R,11S,13S,14R,15R)-5-{[(3aR,4R,6R,7aR)-6-methyl-hexahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy}-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(O[H])C([H])([H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])O[C@@]34[H])C([H])([H])C([H])([H])[C@]12C([H])=O

InChI Identifier

InChI=1S/C32H44O11/c1-17-10-23-27(40-16-39-23)28(41-17)43-20-4-8-30(15-33)21-5-7-29(3)26(19-11-25(35)38-14-19)24(42-18(2)34)13-32(29,37)22(21)6-9-31(30,36)12-20/h11,15,17,20-24,26-28,36-37H,4-10,12-14,16H2,1-3H3/t17-,20+,21+,22-,23-,24+,26+,27-,28-,29-,30+,31+,32+/m1/s1

InChI Key

LFMGNNRVNLFZQM-KZGQWNTFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Reevesia formosana	JEOL database	Chang, H.-S., et al, Phytochemistry 87, 86 (2013)

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	0.53	ALOGPS
logP	1.12	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	148.73 m³·mol⁻¹	ChemAxon
Polarizability	63.42 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Chang, H.-S., et al. (2013). Chang, H.-S., et al, Phytochemistry 87, 86 (2013) . Phytochem..

Showing NP-Card for reevesioside B (NP0042038)

MOL for NP0042038 (reevesioside B)

3D MOL for NP0042038 (reevesioside B)

3D SDF for NP0042038 (reevesioside B)

3D-SDF for NP0042038 (reevesioside B)

PDB for NP0042038 (reevesioside B)

3D PDB for NP0042038 (reevesioside B)

SMILES for NP0042038 (reevesioside B)

INCHI for NP0042038 (reevesioside B)

Structure for NP0042038 (reevesioside B)

3D Structure for NP0042038 (reevesioside B)