Mrv0541 02231218312D          

 50 52  0  0  1  0            999 V2000
    8.3394   -6.0460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3394   -6.8710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0539   -7.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7683   -6.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683   -6.0460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   -5.6335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0539   -4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828   -5.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973   -6.0460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6249   -7.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249   -5.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0539   -8.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973   -6.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9118   -7.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6263   -6.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6263   -6.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -5.6335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9118   -4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263   -4.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3408   -4.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6263   -3.5709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0553   -4.3960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3408   -5.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7697   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0553   -3.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -3.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3408   -3.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973   -3.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3408   -7.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0553   -6.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -7.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828   -7.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828   -9.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7683   -9.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7683  -10.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4828  -10.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1973  -10.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1973   -9.5111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0539  -10.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3394  -10.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828  -11.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118  -10.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -9.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4828   -6.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973   -8.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -3.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7697   -5.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118   -8.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6263   -7.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973   -7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  2 10  1  1  0  0  0
  1 11  1  1  0  0  0
  3 12  1  1  0  0  0
  9 13  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 14 31  1  6  0  0  0
 13 32  1  6  0  0  0
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 33 34  1  0  0  0  0
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  5 44  1  1  0  0  0
 33 45  1  1  0  0  0
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 49 48  2  0  0  0  0
 50 48  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000445

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@]1([H])O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[C@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO20/c1-7-14(35)19(40)20(41)25(42-7)47-23-22(46-24-13(27-8(2)32)18(39)16(37)11(5-30)43-24)17(38)12(6-31)44-26(23)45-21(10(34)4-29)15(36)9(33)3-28/h3,7,9-26,29-31,33-41H,4-6H2,1-2H3,(H,27,32)/t7-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23+,24+,25-,26-/m0/s1

> <INCHI_KEY>
DLJLMAWPOOWMRF-BFJQYDNNSA-N

> <FORMULA>
C26H45NO20

> <MOLECULAR_WEIGHT>
691.6302

> <EXACT_MASS>
691.253492885

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
64.13612088441333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-8.121992726999999

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.803238994968416

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.46508305089307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634043345742132

> <JCHEM_POLAR_SURFACE_AREA>
344.30999999999995

> <JCHEM_REFRACTIVITY>
144.1431

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-{[(2R,3S,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000445

> <GENERIC_NAME>
Alpha-Tetrasaccharide

> <SYNONYMS>
a-D-GalNAc-(1->3)[a-L-Fuc-(1->2)]-b-D-Gal-(1->4)-D-Glc; a-Tetrasaccharide; alpha-D-GalNAc-(1->3)[a-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-D-Glc; alpha-delta-GalNAc-(1->3)[a-L-Fuc-(1->2)]-beta-delta-Gal-(1->4)-delta-Glc; alpha-tetrasaccharide; O-2-(acetylamino)-2-deoxy-a-D-galactopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->2)]-O-b-D-galactopyranosyl-(1->4)-D-Glucose; O-2-(acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-D-galactopyranosyl-(1->4)-D-Glucose; O-2-(acetylamino)-2-deoxy-alpha-delta-galactopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->2)]-O-beta-delta-galactopyranosyl-(1->4)-delta-Glucose

$$$$