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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:44 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029948

Secondary Accession Numbers

HMDB29948

Metabolite Identification

Common Name

Scleroglucan

Description

Lentinan is found in mushrooms. Elaborated by the fungus Lentinus edodes (shiitake) Lentinan is a beta-glucan with a glycosidic -1,3: -1,6 linkage. It is an anti-tumor polysaccharide from the shiitake (Lentinula edodes) mushroom. Lentinan is a polysaccharide which is free of nitrogen, and has a molecular weight of approximently 500,000 Da. Lentinan is one of the host-mediated anti-cancer drugs which has been shown to affect host defense immune systems

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210192D          

 46 49  0  0  0  0            999 V2000
    2.0031    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    2.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299    2.4038    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
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  9 42  1  0  0  0  0
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 45 46  1  0  0  0  0
M  END

HMDB0029948
     RDKit          3D
Scleroglucan
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.6205   -1.0285    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.7475    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -0.8173    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.0286    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.6537   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.1762   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.0897   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210192D          

 46 49  0  0  0  0            999 V2000
    2.0031    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4874    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286    2.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4874    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0867    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    3.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299    3.9265    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463    1.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -3.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    0.2408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003    1.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -0.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -1.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -0.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    2.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    3.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    2.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    3.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -1.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 45  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029948

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2

> <INCHI_KEY>
FEBUJFMRSBAMES-UHFFFAOYSA-N

> <FORMULA>
C24H44O20P2

> <MOLECULAR_WEIGHT>
714.5417

> <EXACT_MASS>
714.190116872

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
67.3889709773735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite

> <ALOGPS_LOGP>
-2.79

> <JCHEM_LOGP>
-9.0534

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.172826457750928

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.752775111704201

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
316.6

> <JCHEM_REFRACTIVITY>
143.0777

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029948
     RDKit          3D
Scleroglucan
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.6205   -1.0285    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.7475    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -0.8173    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.0286    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.6537   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.1762   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.0897   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.0197   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.9057   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.1273   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    2.0499    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    3.2694    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.6697    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    3.8680    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    4.8814    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    4.4739    3.9246 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    5.9608    1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    5.6878    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    6.7618    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    6.5438   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    4.3207    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    4.1294    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.0920    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0003   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.3932   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.1872   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -3.3822   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -4.5025   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -5.0922   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -4.2726   -2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -3.0174   -2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -5.5245   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -4.8629   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -5.0024    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -5.7427    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -6.5806    2.5184 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -3.5220    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -3.1307    1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.3486   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.3608   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    1.2012   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.4713   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    1.3893   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.0455    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    0.0109    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    0.0402    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.5371    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.3009    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -2.4850    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.4275   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.4989   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.5809   -3.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1216   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.1892   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.6544   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    3.2038   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.8307    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    3.5784   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    5.2118    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    5.6539    4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    3.3912    4.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    5.7282   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    7.7579    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    6.7963    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    7.3961   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    4.2759   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    4.7545    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.0354    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    0.5796   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.8968    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -3.3492    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -6.0832   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -4.8546   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -4.1421   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -2.8755   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -6.5946   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -5.4760   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -5.1194    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -6.1668    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -8.0145    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -3.0273   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -3.2634    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.4984   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -2.0463   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.4697   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.0471   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.9650   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.6487    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.4711   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.6774    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 46 90  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.739   7.030   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.684   5.834   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.936   4.487   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.739   5.385   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.928   7.030   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.180   5.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.928   4.487   0.000  0.00  0.00           C+0
HETATM    8  P   UNK     0      11.069   4.487   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -6.133   2.991   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.629   2.991   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.376   1.796   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.872   1.646   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -9.573   5.534   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.376   4.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.629   5.684   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.424   7.329   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0     -11.069   7.329   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       7.180   3.141   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.684   3.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.936   1.945   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.684   0.599   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.487  -7.329   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.235  -5.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.487  -4.786   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.991  -4.786   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.243  -3.440   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.749   0.449   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.497   1.796   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.749   2.991   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.747   2.991   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.495   4.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.598   5.684   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.345   7.030   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.243  -0.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.991  -2.094   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.487  -2.094   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.235  -0.897   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.841   5.085   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.497   4.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.898   5.684   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.243   6.581   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.385   4.338   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.133   5.684   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.385   6.881   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.235  -3.440   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.731  -3.440   0.000  0.00  0.00           O+0
CONECT    1    2   31                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    2    5    7                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7                                                            
CONECT    9   10   42                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15                                                  
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    7   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31    1   30   32                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   26   34   36                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   29   38   40                                                  
CONECT   40   32   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42    9   41   43                                                  
CONECT   43   15   42   44                                                  
CONECT   44   43                                                            
CONECT   45   24   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

COMPND    HMDB0029948
HETATM    1  O1  UNL     1       4.620  -1.029   2.437  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.605  -1.747   1.244  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.662  -0.817   0.051  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.550   0.029   0.090  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.343   0.654  -1.143  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.808  -0.176  -2.073  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.573   0.090  -2.553  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.474   0.020  -1.559  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.569   0.906  -0.501  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.731   1.127  -0.068  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.675   2.050   0.974  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.247   3.269   0.629  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.386   3.670   1.503  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.558   3.868   0.748  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.158   4.881   2.344  1.00  0.00           C  
HETATM   16  P1  UNL     1      -1.241   4.474   3.925  1.00  0.00           P  
HETATM   17  O7  UNL     1      -1.610   5.961   1.704  1.00  0.00           O  
HETATM   18  C10 UNL     1      -0.811   5.688   0.625  1.00  0.00           C  
HETATM   19  C11 UNL     1       0.253   6.762   0.532  1.00  0.00           C  
HETATM   20  O8  UNL     1       1.105   6.544  -0.548  1.00  0.00           O  
HETATM   21  C12 UNL     1      -0.169   4.321   0.645  1.00  0.00           C  
HETATM   22  O9  UNL     1       0.694   4.129   1.696  1.00  0.00           O  
HETATM   23  C13 UNL     1      -1.463  -0.092   0.333  1.00  0.00           C  
HETATM   24  O10 UNL     1      -2.761   0.000  -0.228  1.00  0.00           O  
HETATM   25  C14 UNL     1      -0.882  -1.393  -0.048  1.00  0.00           C  
HETATM   26  O11 UNL     1      -1.809  -2.187  -0.699  1.00  0.00           O  
HETATM   27  C15 UNL     1      -2.106  -3.382  -0.076  1.00  0.00           C  
HETATM   28  O12 UNL     1      -1.677  -4.503  -0.733  1.00  0.00           O  
HETATM   29  C16 UNL     1      -2.541  -5.092  -1.610  1.00  0.00           C  
HETATM   30  C17 UNL     1      -2.728  -4.273  -2.841  1.00  0.00           C  
HETATM   31  O13 UNL     1      -3.247  -3.017  -2.666  1.00  0.00           O  
HETATM   32  C18 UNL     1      -3.862  -5.525  -0.994  1.00  0.00           C  
HETATM   33  O14 UNL     1      -4.909  -4.863  -1.629  1.00  0.00           O  
HETATM   34  C19 UNL     1      -3.853  -5.002   0.447  1.00  0.00           C  
HETATM   35  O15 UNL     1      -3.037  -5.743   1.261  1.00  0.00           O  
HETATM   36  P2  UNL     1      -3.835  -6.581   2.518  1.00  0.00           P  
HETATM   37  C20 UNL     1      -3.476  -3.522   0.439  1.00  0.00           C  
HETATM   38  O16 UNL     1      -3.539  -3.131   1.797  1.00  0.00           O  
HETATM   39  C21 UNL     1       0.349  -1.349  -0.920  1.00  0.00           C  
HETATM   40  O17 UNL     1       0.325  -2.361  -1.876  1.00  0.00           O  
HETATM   41  C22 UNL     1       4.685   1.201  -1.630  1.00  0.00           C  
HETATM   42  O18 UNL     1       4.496   2.471  -2.190  1.00  0.00           O  
HETATM   43  C23 UNL     1       5.560   1.389  -0.415  1.00  0.00           C  
HETATM   44  O19 UNL     1       4.820   2.046   0.566  1.00  0.00           O  
HETATM   45  C24 UNL     1       5.947   0.011   0.099  1.00  0.00           C  
HETATM   46  O20 UNL     1       6.464   0.040   1.376  1.00  0.00           O  
HETATM   47  H1  UNL     1       5.093  -1.537   3.162  1.00  0.00           H  
HETATM   48  H2  UNL     1       3.648  -2.301   1.201  1.00  0.00           H  
HETATM   49  H3  UNL     1       5.423  -2.485   1.217  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.697  -1.428  -0.852  1.00  0.00           H  
HETATM   51  H5  UNL     1       2.660   1.499  -0.942  1.00  0.00           H  
HETATM   52  H6  UNL     1       1.346  -0.581  -3.434  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.511   1.122  -3.023  1.00  0.00           H  
HETATM   54  H8  UNL     1      -0.487   0.189  -2.132  1.00  0.00           H  
HETATM   55  H9  UNL     1      -1.240   1.654  -0.929  1.00  0.00           H  
HETATM   56  H10 UNL     1      -1.614   3.204  -0.417  1.00  0.00           H  
HETATM   57  H11 UNL     1      -2.645   2.831   2.211  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.362   3.578  -0.180  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.181   5.212   2.696  1.00  0.00           H  
HETATM   60  H14 UNL     1      -1.353   5.654   4.796  1.00  0.00           H  
HETATM   61  H15 UNL     1      -1.936   3.391   4.597  1.00  0.00           H  
HETATM   62  H16 UNL     1      -1.430   5.728  -0.304  1.00  0.00           H  
HETATM   63  H17 UNL     1      -0.212   7.758   0.404  1.00  0.00           H  
HETATM   64  H18 UNL     1       0.870   6.796   1.450  1.00  0.00           H  
HETATM   65  H19 UNL     1       1.597   7.396  -0.701  1.00  0.00           H  
HETATM   66  H20 UNL     1       0.460   4.276  -0.292  1.00  0.00           H  
HETATM   67  H21 UNL     1       1.443   4.754   1.690  1.00  0.00           H  
HETATM   68  H22 UNL     1      -1.666  -0.035   1.445  1.00  0.00           H  
HETATM   69  H23 UNL     1      -2.725   0.580  -1.040  1.00  0.00           H  
HETATM   70  H24 UNL     1      -0.535  -1.897   0.907  1.00  0.00           H  
HETATM   71  H25 UNL     1      -1.437  -3.349   0.862  1.00  0.00           H  
HETATM   72  H26 UNL     1      -2.042  -6.083  -1.885  1.00  0.00           H  
HETATM   73  H27 UNL     1      -3.433  -4.855  -3.508  1.00  0.00           H  
HETATM   74  H28 UNL     1      -1.754  -4.142  -3.396  1.00  0.00           H  
HETATM   75  H29 UNL     1      -4.096  -2.875  -3.144  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.046  -6.595  -1.030  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.395  -5.476  -2.223  1.00  0.00           H  
HETATM   78  H32 UNL     1      -4.898  -5.119   0.803  1.00  0.00           H  
HETATM   79  H33 UNL     1      -5.187  -6.167   2.749  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.676  -8.014   2.453  1.00  0.00           H  
HETATM   81  H35 UNL     1      -4.281  -3.027  -0.143  1.00  0.00           H  
HETATM   82  H36 UNL     1      -2.619  -3.263   2.146  1.00  0.00           H  
HETATM   83  H37 UNL     1       1.283  -1.498  -0.338  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.013  -2.046  -2.749  1.00  0.00           H  
HETATM   85  H39 UNL     1       5.073   0.470  -2.346  1.00  0.00           H  
HETATM   86  H40 UNL     1       4.147   3.047  -1.459  1.00  0.00           H  
HETATM   87  H41 UNL     1       6.443   1.965  -0.729  1.00  0.00           H  
HETATM   88  H42 UNL     1       5.099   1.649   1.443  1.00  0.00           H  
HETATM   89  H43 UNL     1       6.670  -0.471  -0.573  1.00  0.00           H  
HETATM   90  H44 UNL     1       7.208   0.677   1.426  1.00  0.00           H  
CONECT    1    2   47
CONECT    2    3   48   49
CONECT    3    4   45   50
CONECT    4    5
CONECT    5    6   41   51
CONECT    6    7
CONECT    7    8   52   53
CONECT    8    9   39   54
CONECT    9   10
CONECT   10   11   23   55
CONECT   11   12
CONECT   12   13   21   56
CONECT   13   14   15   57
CONECT   14   58
CONECT   15   16   17   59
CONECT   16   60   61
CONECT   17   18
CONECT   18   19   21   62
CONECT   19   20   63   64
CONECT   20   65
CONECT   21   22   66
CONECT   22   67
CONECT   23   24   25   68
CONECT   24   69
CONECT   25   26   39   70
CONECT   26   27
CONECT   27   28   37   71
CONECT   28   29
CONECT   29   30   32   72
CONECT   30   31   73   74
CONECT   31   75
CONECT   32   33   34   76
CONECT   33   77
CONECT   34   35   37   78
CONECT   35   36
CONECT   36   79   80
CONECT   37   38   81
CONECT   38   82
CONECT   39   40   83
CONECT   40   84
CONECT   41   42   43   85
CONECT   42   86
CONECT   43   44   45   87
CONECT   44   88
CONECT   45   46   89
CONECT   46   90
END

HMDB0029948
     RDKit          3D
Scleroglucan
 90 93  0  0  0  0  0  0  0  0999 V2000
    4.6205   -1.0285    2.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047   -1.7475    1.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6619   -0.8173    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.0286    0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3425    0.6537   -1.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.1762   -2.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729    0.0897   -2.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    0.0197   -1.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.9057   -0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    1.1273   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    2.0499    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467    3.2694    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863    3.6697    1.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584    3.8680    0.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576    4.8814    2.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    4.4739    3.9246 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    5.9608    1.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8112    5.6878    0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    6.7618    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    6.5438   -0.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686    4.3207    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6944    4.1294    1.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633   -0.0920    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0003   -0.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -1.3932   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -2.1872   -0.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -3.3822   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773   -4.5025   -0.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409   -5.0922   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -4.2726   -2.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -3.0174   -2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623   -5.5245   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -4.8629   -1.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -5.0024    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -5.7427    1.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -6.5806    2.5184 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -3.5220    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5392   -3.1307    1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.3486   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.3608   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    1.2012   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    2.4713   -2.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597    1.3893   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.0455    0.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    0.0109    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    0.0402    1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   -1.5371    3.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.3009    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -2.4850    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -1.4275   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6599    1.4989   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459   -0.5809   -3.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    1.1216   -3.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.1892   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403    1.6544   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    3.2038   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446    2.8307    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    3.5784   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814    5.2118    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    5.6539    4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    3.3912    4.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    5.7282   -0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    7.7579    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    6.7963    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    7.3961   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602    4.2759   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    4.7545    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -0.0354    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250    0.5796   -1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -1.8968    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -3.3492    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -6.0832   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -4.8546   -3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539   -4.1421   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -2.8755   -3.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457   -6.5946   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946   -5.4760   -2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -5.1194    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -6.1668    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6763   -8.0145    2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2807   -3.0273   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -3.2634    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.4984   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -2.0463   -2.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    0.4697   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.0471   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    1.9650   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0994    1.6487    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   -0.4711   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2079    0.6774    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  8  9  1  0
  9 10  1  0
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 46 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Sclerogum	HMDB
Sclerosan	HMDB
Scleroglucan	MeSH

Chemical Formula

C₂₄H₄₄O₂₀P₂

Average Molecular Weight

714.5417

Monoisotopic Molecular Weight

714.190116872

IUPAC Name

2-[(2-{[3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyloxan-4-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl phosphinite

Traditional Name

CAS Registry Number

39464-87-4

SMILES

OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2

InChI Key

FEBUJFMRSBAMES-UHFFFAOYSA-N

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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organophosphorus compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029948)
Cytoplasm (HMDB: HMDB0029948)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029948)

Source

Endogenous

Endogenous (HMDB: HMDB0029948)

Plant

Plant (HMDB: HMDB0029948)

Exogenous

Food

Food (HMDB: HMDB0029948)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antineoplastic agent

Antitumor (HMDB: HMDB0029948)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	518 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-9.1	ChemAxon
logS	-0.14	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	316.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.08 m³·mol⁻¹	ChemAxon
Polarizability	67.39 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	250.275	31661259
DarkChem	[M-H]-	239.764	31661259
DeepCCS	[M+H]+	239.174	30932474
DeepCCS	[M-H]-	236.779	30932474
DeepCCS	[M-2H]-	269.663	30932474
DeepCCS	[M+Na]+	245.087	30932474
AllCCS	[M+H]+	239.8	32859911
AllCCS	[M+H-H2O]+	239.4	32859911
AllCCS	[M+NH4]+	240.1	32859911
AllCCS	[M+Na]+	240.2	32859911
AllCCS	[M-H]-	244.1	32859911
AllCCS	[M+Na-2H]-	246.3	32859911
AllCCS	[M+HCOO]-	248.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scleroglucan	OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O	4139.5	Standard polar	33892256
Scleroglucan	OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O	4936.2	Standard non polar	33892256
Scleroglucan	OCC1OC(OCC2OC(OC3C(O)C(P)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(OP)C3O)C2O)C(O)C(O)C1O	5699.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3410119000-ae855bc36a1ea13cb9a1	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scleroglucan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 10V, Positive-QTOF	splash10-0f92-0900075100-7a8920dd8b0b353e0e1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 20V, Positive-QTOF	splash10-002b-0902041000-7e997c5d69b7f2d4044c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 40V, Positive-QTOF	splash10-002b-2902111000-85f897f4c76136819c80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 10V, Negative-QTOF	splash10-08os-4900348300-8bf8797ff0342dd3b287	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 20V, Negative-QTOF	splash10-0002-1901033000-b71ebd70d134c1453857	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 40V, Negative-QTOF	splash10-006t-6912000000-6395779eb024fa9482be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 10V, Positive-QTOF	splash10-014j-0000048900-fec2e89d5e542f6251e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 20V, Positive-QTOF	splash10-00ba-1901034100-6333194d179978adc17c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 40V, Positive-QTOF	splash10-004s-9501314000-779941513ad48b7aee3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 10V, Negative-QTOF	splash10-03di-0100011900-c86c6f794847010dce47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 20V, Negative-QTOF	splash10-03dr-3300049400-82b3952795acd5514654	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scleroglucan 40V, Negative-QTOF	splash10-052f-9501000000-927069603a04b481a10f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001229

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Schizophyllan

METLIN ID

Not Available

PubChem Compound

131750928

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Han SB, Park SH, Lee KH, Lee CW, Lee SH, Kim HC, Kim YS, Lee HS, Kim HM: Polysaccharide isolated from the radix of Platycodon grandiflorum selectively activates B cells and macrophages but not T cells. Int Immunopharmacol. 2001 Oct;1(11):1969-78. [PubMed:11606028 ]
Suzuki M, Iwashiro M, Takatsuki F, Kuribayashi K, Hamuro J: Reconstitution of anti-tumor effects of lentinan in nude mice: roles of delayed-type hypersensitivity reaction triggered by CD4-positive T cell clone in the infiltration of effector cells into tumor. Jpn J Cancer Res. 1994 Apr;85(4):409-17. [PubMed:7911123 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Scleroglucan (HMDB0029948)

MOL for HMDB0029948 (Scleroglucan)

3D MOL for HMDB0029948 (Scleroglucan)

3D SDF for HMDB0029948 (Scleroglucan)

3D-SDF for HMDB0029948 (Scleroglucan)

PDB for HMDB0029948 (Scleroglucan)

3D PDB for HMDB0029948 (Scleroglucan)

SMILES for HMDB0029948 (Scleroglucan)

INCHI for HMDB0029948 (Scleroglucan)

Structure for HMDB0029948 (Scleroglucan)

3D Structure for HMDB0029948 (Scleroglucan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra