NP-MRD: Showing NP-Card for oligosaccharide B (NP0029062)

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Record Information

Version

2.0

Created at

2021-06-19 20:46:49 UTC

Updated at

2021-06-29 23:56:12 UTC

NP-MRD ID

NP0029062

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oligosaccharide B

Provided By

JEOL Database JEOL Logo

Description

oligosaccharide B is found in Hoya carnosa. oligosaccharide B was first documented in 2000 (Yoshikawa, K., et al.). Based on a literature review very few articles have been published on 5alpha-[[4-O-[4-O-(3-O-Methyl-6-deoxy-beta-D-allopyranosyl)-3-O-methyl-2,6-dideoxy-beta-D-arabino-hexopyranosyl]-3-O-methyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy]-4alpha-methoxy-6beta-methyltetrahydro-2H-pyran-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122463D          

 90 93  0  0  0  0            999 V2000
   -5.6802   -2.5150   -5.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -2.3298   -4.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.9761   -4.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5634   -0.2110   -4.5646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8728   -0.5833   -3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9388   -0.3666   -4.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546   -1.0140   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893   -1.6416   -2.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8590   -1.5890   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -0.9609   -2.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2712   -1.6655   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.8063   -1.5725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0974   -1.7024   -1.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8741   -0.8694   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2980   -0.0307    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.5299    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.0859   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2672    0.7026   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.4544   -2.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104    1.4918   -2.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5300    1.3700   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8832    2.2605    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    3.6100   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.0673   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4891   -0.4150    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.3455    1.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4268    1.4385    1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    2.2232    2.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4928    3.3722    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    1.3720    4.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0383    2.1468    5.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.1406    4.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8535    0.6538    4.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.3511    5.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -0.6076    2.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374   -1.7914    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -1.0703   -1.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3152   -2.5170   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.8814   -2.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.7802   -2.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2642    1.5818   -3.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.0625   -2.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -2.3253   -5.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.8618   -6.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -3.5541   -6.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -0.5053   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216    0.8627   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723   -0.3784   -5.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011   -2.6998   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968   -0.5523   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8064   -2.0543   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452   -2.1062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.0812   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.1151   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -2.2414   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.4600   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.5287   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.9702    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.2393    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    1.3301    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.8293   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.5678   -3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.3233   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    2.4920   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.6439   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    4.0530   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    4.1792    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    3.6787    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.1711    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.6976    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.6626    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    4.0417    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.9925    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    3.9593    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    1.0327    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    2.1479    5.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.5002    5.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.1410    5.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -1.0776    5.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -0.8479    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.9471    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.1202    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.9700   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -2.7900   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -3.2030   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -2.6814   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.4953   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.3009   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.9198   -4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    2.1323   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
 26 35  1  0  0  0  0
 35 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 40  1  0  0  0  0
 40 42  1  0  0  0  0
 42 12  1  0  0  0  0
 17 18  1  0  0  0  0
 27 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 24 37  1  0  0  0  0
 37 39  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7  5  1  0  0  0  0
  6  5  2  0  0  0  0
 10 11  1  0  0  0  0
 39 19  1  0  0  0  0
  8  9  1  0  0  0  0
  2  1  1  0  0  0  0
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 19 18  1  0  0  0  0
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 12 11  1  0  0  0  0
 14 15  1  0  0  0  0
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  3  2  1  0  0  0  0
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 30 75  1  6  0  0  0
 31 76  1  0  0  0  0
 32 77  1  1  0  0  0
 35 81  1  6  0  0  0
 36 82  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
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 38 84  1  0  0  0  0
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 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -5.6802   -2.5150   -5.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -2.3298   -4.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.9761   -4.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5634   -0.2110   -4.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8728   -0.5833   -3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4256   -0.0859   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8170    0.4544   -2.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5300    1.3700   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3183    3.6100   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.0673   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4891   -0.4150    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.3455    1.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4268    1.4385    1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    2.2232    2.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4928    3.3722    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122463D          

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M  END
> <DATABASE_ID>
NP0029062

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O14/c1-12-22(30)27(35-8)23(31)28(39-12)42-26-15(4)38-21(11-18(26)34-7)41-25-14(3)37-20(10-17(25)33-6)40-24-13(2)36-19(29)9-16(24)32-5/h12-18,20-28,30-31H,9-11H2,1-8H3/t12-,13-,14-,15-,16+,17+,18-,20+,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
JXQZETJUQZTUJI-SDMRLOFMSA-N

> <FORMULA>
C28H48O14

> <MOLECULAR_WEIGHT>
608.678

> <EXACT_MASS>
608.304406226

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.931889855790644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
1.2188003449999996

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.299999830762136

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.296171375591593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4288132747279545

> <JCHEM_POLAR_SURFACE_AREA>
159.06

> <JCHEM_REFRACTIVITY>
140.48910000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -5.6802   -2.5150   -5.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4108   -2.3298   -4.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3644   -0.9761   -4.0385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5634   -0.2110   -4.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8728   -0.5833   -3.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9388   -0.3666   -4.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546   -1.0140   -2.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893   -1.6416   -2.0639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8590   -1.5890   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3937   -0.9609   -2.5048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2712   -1.6655   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.8063   -1.5725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0974   -1.7024   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741   -0.8694   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2980   -0.0307    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.5299    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256   -0.0859   -1.8790 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2672    0.7026   -1.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    0.4544   -2.4880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9104    1.4918   -2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.3700   -0.8523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8832    2.2605    0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    3.6100   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061   -0.0673   -0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4891   -0.4150    0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    0.3455    1.8043 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4268    1.4385    1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    2.2232    2.8536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4928    3.3722    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    1.3720    4.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0383    2.1468    5.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1226    0.1406    4.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8535    0.6538    4.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -0.3511    5.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -0.6076    2.8988 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2374   -1.7914    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889   -1.0703   -1.4595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3152   -2.5170   -0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -0.8814   -2.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6051    0.7802   -2.3595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2642    1.5818   -3.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -0.0625   -2.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -2.3253   -5.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0587   -1.8618   -6.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009   -3.5541   -6.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -0.5053   -4.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4216    0.8627   -4.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723   -0.3784   -5.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7011   -2.6998   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8968   -0.5523   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8064   -2.0543   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452   -2.1062   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4018    0.0812   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5702   -0.1151   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -2.2414   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.4600   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.5287   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.9702    2.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5228   -0.2393    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401    1.3301    0.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2041   -0.8293   -2.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.5678   -3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    1.3233   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    2.4920   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    1.6439   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    4.0530   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8655    4.1792    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    3.6787    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4711   -0.1711    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116    0.6976    2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    2.6626    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897    4.0417    3.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.9925    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    3.9593    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    1.0327    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    2.1479    5.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -0.5002    5.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.1410    5.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -1.0776    5.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623   -0.8479    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.9471    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.1202    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145   -0.9700   -2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -2.7900   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -3.2030   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093   -2.6814   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    1.4953   -1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    2.3009   -3.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9640    0.9198   -4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1446    2.1323   -3.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 35 36  1  0
 26 35  1  0
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 32 30  1  0
 30 28  1  0
 28 27  1  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
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 17 18  1  0
 27 26  1  0
 19 20  1  0
 20 21  1  0
 21 24  1  0
 24 37  1  0
 37 39  1  0
  5  4  1  0
  4  3  1  0
  3 10  1  0
 10  8  1  0
  8  7  1  0
  7  5  1  0
  6  5  2  0
 10 11  1  0
 39 19  1  0
  8  9  1  0
  2  1  1  0
 15 16  1  0
 24 25  1  0
 22 23  1  0
 33 34  1  0
 28 29  1  0
 26 25  1  0
 32 33  1  0
 19 18  1  0
 21 22  1  0
 37 38  1  0
 12 11  1  0
 14 15  1  0
 40 41  1  0
  3  2  1  0
 26 70  1  1
 30 75  1  6
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 32 77  1  1
 35 81  1  6
 36 82  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 28 71  1  1
 19 62  1  6
 24 69  1  1
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 20 64  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 37 83  1  6
 12 54  1  1
 17 61  1  6
 14 57  1  1
 13 55  1  0
 13 56  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 40 87  1  1
 10 53  1  1
  3 46  1  1
  4 47  1  0
  4 48  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
  9 52  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
 16 58  1  0
 16 59  1  0
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 34 78  1  0
 34 79  1  0
 34 80  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.680  -2.515  -5.728  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.411  -2.330  -4.522  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.364  -0.976  -4.038  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.563  -0.211  -4.565  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.873  -0.583  -3.920  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.939  -0.367  -4.492  0.00  0.00           O+0
HETATM    7  O   UNK     0      -8.855  -1.014  -2.640  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.689  -1.642  -2.064  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.859  -1.589  -0.547  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.394  -0.961  -2.505  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.271  -1.666  -1.964  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.199  -0.806  -1.573  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.097  -1.702  -1.001  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.874  -0.869  -0.624  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.298  -0.031   0.466  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.237   0.530   1.227  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.426  -0.086  -1.879  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.267   0.703  -1.595  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.817   0.454  -2.488  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.910   1.492  -2.252  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   1.370  -0.852  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.883   2.260   0.078  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.318   3.610  -0.031  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.406  -0.067  -0.292  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.489  -0.415   0.588  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.520   0.346   1.804  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.427   1.438   1.657  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.530   2.223   2.854  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.493   3.372   2.567  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.027   1.372   4.043  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.038   2.147   5.246  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.123   0.141   4.236  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.853   0.654   4.708  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.972  -0.351   5.196  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.040  -0.608   2.899  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.237  -1.791   2.992  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.389  -1.070  -1.460  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.315  -2.517  -0.975  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.289  -0.881  -2.354  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.605   0.780  -2.360  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.264   1.582  -3.611  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.719  -0.063  -2.693  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.616  -2.325  -5.559  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.059  -1.862  -6.519  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.801  -3.554  -6.045  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.442  -0.505  -4.395  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.422   0.863  -4.395  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.672  -0.378  -5.642  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.701  -2.700  -2.353  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.897  -0.552  -0.195  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.806  -2.054  -0.254  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.045  -2.106  -0.030  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.402   0.081  -2.155  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.570  -0.115  -0.805  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.487  -2.241  -0.129  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.815  -2.460  -1.743  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.071  -1.529  -0.274  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.669   0.970   2.130  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.523  -0.239   1.533  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.740   1.330   0.678  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.204  -0.829  -2.659  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.456   0.568  -3.517  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.704   1.323  -2.992  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.501   2.492  -2.420  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.591   1.644  -0.907  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.995   4.053  -0.976  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.865   4.179   0.785  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.405   3.679   0.060  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.471  -0.171   0.270  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.512   0.698   2.057  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.549   2.663   3.076  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.590   4.042   3.427  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.486   2.993   2.303  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.146   3.959   1.711  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.052   1.033   3.850  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.112   2.148   5.563  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.535  -0.500   5.025  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.208   0.141   5.805  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.497  -1.078   5.823  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.462  -0.848   4.368  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.048  -0.947   2.627  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.163  -2.120   2.075  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.314  -0.970  -2.041  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.185  -2.790  -0.371  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.261  -3.203  -1.828  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.409  -2.681  -0.382  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.910   1.495  -1.585  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.461   2.301  -3.424  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.964   0.920  -4.430  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.145   2.132  -3.961  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    4   10    2   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   10    7    9   49                                             
CONECT    9    8   50   51   52                                             
CONECT   10    3    8   11   53                                             
CONECT   11   10   12                                                       
CONECT   12   13   42   11   54                                             
CONECT   13   12   14   55   56                                             
CONECT   14   13   17   15   57                                             
CONECT   15   16   14                                                       
CONECT   16   15   58   59   60                                             
CONECT   17   14   40   18   61                                             
CONECT   18   17   19                                                       
CONECT   19   20   39   18   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   24   22   65                                             
CONECT   22   23   21                                                       
CONECT   23   22   66   67   68                                             
CONECT   24   21   37   25   69                                             
CONECT   25   24   26                                                       
CONECT   26   35   27   25   70                                             
CONECT   27   28   26                                                       
CONECT   28   30   27   29   71                                             
CONECT   29   28   72   73   74                                             
CONECT   30   31   32   28   75                                             
CONECT   31   30   76                                                       
CONECT   32   35   30   33   77                                             
CONECT   33   34   32                                                       
CONECT   34   33   78   79   80                                             
CONECT   35   36   26   32   81                                             
CONECT   36   35   82                                                       
CONECT   37   24   39   38   83                                             
CONECT   38   37   84   85   86                                             
CONECT   39   37   19                                                       
CONECT   40   17   42   41   87                                             
CONECT   41   40   88   89   90                                             
CONECT   42   40   12                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
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 34 80  1  0
M  END

View in JSmol

Synonyms

Value	Source
5a-[[4-O-[4-O-(3-O-Methyl-6-deoxy-b-D-allopyranosyl)-3-O-methyl-2,6-dideoxy-b-D-arabino-hexopyranosyl]-3-O-methyl-2,6-dideoxy-b-D-ribo-hexopyranosyl]oxy]-4a-methoxy-6b-methyltetrahydro-2H-pyran-2-one	Generator
5Α-[[4-O-[4-O-(3-O-methyl-6-deoxy-β-D-allopyranosyl)-3-O-methyl-2,6-dideoxy-β-D-arabino-hexopyranosyl]-3-O-methyl-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-4α-methoxy-6β-methyltetrahydro-2H-pyran-2-one	Generator

Chemical Formula

C₂₈H₄₈O₁₄

Average Mass

608.6780 Da

Monoisotopic Mass

608.30441 Da

IUPAC Name

(4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]3([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[C@@]4([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C(=O)O[C@]4([H])C([H])([H])[H])O[C@]3([H])C([H])([H])[H])O[C@]2([H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C28H48O14/c1-12-22(30)27(35-8)23(31)28(39-12)42-26-15(4)38-21(11-18(26)34-7)41-25-14(3)37-20(10-17(25)33-6)40-24-13(2)36-19(29)9-16(24)32-5/h12-18,20-28,30-31H,9-11H2,1-8H3/t12-,13-,14-,15-,16+,17+,18-,20+,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1

InChI Key

JXQZETJUQZTUJI-SDMRLOFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Hoya carnosa	JEOL database	Yoshikawa, K., et al, J. Nat. Prod. 63, 146 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Glycosyl compound
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.56	ALOGPS
logP	1.22	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	159.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	140.49 m³·mol⁻¹	ChemAxon
Polarizability	62.93 Å³	ChemAxon
Number of Rings	4	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

9016695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10841399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa, K., et al. (2000). Yoshikawa, K., et al, J. Nat. Prod. 63, 146 (2000). J. Nat. Prod..

Showing NP-Card for oligosaccharide B (NP0029062)

MOL for NP0029062 (oligosaccharide B)

3D MOL for NP0029062 (oligosaccharide B)

3D SDF for NP0029062 (oligosaccharide B)

3D-SDF for NP0029062 (oligosaccharide B)

PDB for NP0029062 (oligosaccharide B)

3D PDB for NP0029062 (oligosaccharide B)

SMILES for NP0029062 (oligosaccharide B)

INCHI for NP0029062 (oligosaccharide B)

Structure for NP0029062 (oligosaccharide B)

3D Structure for NP0029062 (oligosaccharide B)