Hmdb loader

Showing metabocard for Disialyllacto-N-fucopentaose II (HMDB0006676)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2007-05-30 08:44:44 UTC
Update Date2021-09-14 15:18:06 UTC
HMDB IDHMDB0006676
Secondary Accession Numbers
  • HMDB06676
Metabolite Identification
Common NameDisialyllacto-N-fucopentaose II
DescriptionDisialyllacto-N-fucopentaose II is a sialylated oligosaccharide of human milk. Neutral milk oligosaccharides vary among individuals and over the course of lactation. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. (PMID: 10683228 , 1778981 , 2327786 ).
Structure
Data?1582752399
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0006676 (Disialyllacto-N-fucopentaose II)


  Mrv0541 02231220482D          

100105  0  0  1  0            999 V2000
   15.9768  -10.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2143   -8.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519   -9.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6913  -11.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -13.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3893   -7.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209  -14.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8018   -5.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4373   -8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -11.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0006676 (Disialyllacto-N-fucopentaose II)

HMDB0006676
     RDKit          3D
Disialyllacto-N-fucopentaose II
187192  0  0  0  0  0  0  0  0999 V2000
   -2.2813   -1.8965   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.7426   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.5527    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -0.7319   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.6176    0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -0.6390    0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572   -1.3050   -1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.7812   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.3457   -3.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9126    1.1849   -4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0006676 (Disialyllacto-N-fucopentaose II)


  Mrv0541 02231220482D          

100105  0  0  1  0            999 V2000
   15.9768  -10.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5479  -13.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3893   -7.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209  -14.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8018   -5.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4373   -8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5479  -11.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5953   -8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9768  -13.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3097   -9.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644  -15.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4519   -7.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808  -10.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7230  -10.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3268   -5.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940   -9.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065  -16.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940   -7.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4058  -13.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3893   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980  -13.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920  -14.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355  -12.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8183   -6.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5953   -6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8644   -9.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0394   -4.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1038   -7.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5630  -15.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7387  -10.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8644   -3.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3097   -7.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644  -16.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143   -4.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4532   -8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7387   -6.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8820   -8.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6269  -10.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355  -16.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519   -4.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3893   -9.9687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9768   -9.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2143   -9.9687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3893   -8.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6269   -9.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9768  -11.5083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2625  -12.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2625  -11.9207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9768  -13.1582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9768   -7.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1662   -8.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6913  -12.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1355  -13.8727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4373   -8.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1355  -15.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4209  -15.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8498  -14.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3893   -6.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8498  -15.1102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1662   -8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8808   -9.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5644   -4.8569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3893   -4.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5644   -6.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7230   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1519   -5.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8808   -7.6043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5953   -8.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0084   -8.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7065  -15.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0084   -8.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7230   -7.6043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4058  -13.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8018   -4.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7230  -13.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4519  -10.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9920  -15.1102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1038   -6.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8808   -6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6269   -4.1424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7230   -6.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0242   -8.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8644  -11.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775  -15.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8498  -16.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7387   -9.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0394   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0242   -8.0167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3268   -4.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4532   -8.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8498  -17.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7387   -7.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143   -3.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1676   -9.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0006676

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+,40+,41+,42+,43+,44+,45?,46-,47-,48-,49-,50-,53+,54-/m0/s1

> <INCHI_KEY>
KNWXPODBRXAWBX-PFNBIPCHSA-N

> <FORMULA>
C54H89N3O41

> <MOLECULAR_WEIGHT>
1436.28

> <EXACT_MASS>
1435.497149365

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
135.76194942048883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-14.697296266000002

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.123687686519011

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.515718429001142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263

> <JCHEM_POLAR_SURFACE_AREA>
714.5600000000003

> <JCHEM_REFRACTIVITY>
297.0989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0006676 (Disialyllacto-N-fucopentaose II)

HMDB0006676
     RDKit          3D
Disialyllacto-N-fucopentaose II
187192  0  0  0  0  0  0  0  0999 V2000
   -2.2813   -1.8965   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.7426   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -2.5527    0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -0.7319   -0.7646 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274   -0.6176    0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8146   -0.6390    0.1154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0572   -1.3050   -1.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.7812   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -0.3457   -3.2350 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7470    0.9705   -2.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896   -0.1568   -4.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9126    1.1849   -4.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144    1.4074   -5.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946   -1.1078   -4.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -2.2202   -3.7207 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3394   -3.3975   -4.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -4.2902   -4.6906 C   0  0  2  0  0  0  0  0  0  0  0  0
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 53 34  1  0
 64 56  1  0
 96 77  1  0
  1 99  1  0
  1100  1  0
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  4102  1  0
  5103  1  1
  6104  1  6
  8105  1  0
  9106  1  6
 10107  1  0
 11108  1  6
 12109  1  0
 12110  1  0
 13111  1  0
 15112  1  1
 17113  1  6
 18114  1  1
 19115  1  0
 20116  1  0
 20117  1  0
 21118  1  0
 22119  1  6
 23120  1  0
 24121  1  6
 25122  1  0
 26123  1  0
 28124  1  6
 29125  1  0
 31126  1  6
 32127  1  0
 32128  1  0
 37129  1  0
 38130  1  0
 38131  1  0
 39132  1  1
 40133  1  0
 41134  1  6
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 50143  1  0
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 94183  1  0
 94184  1  0
 95185  1  0
 97186  1  1
 98187  1  0
M  END
Download

PDB for HMDB0006676 (Disialyllacto-N-fucopentaose II)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      29.823 -19.942   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      32.133 -15.941   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      28.284 -17.275   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      34.444 -17.275   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.157 -22.252   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      27.156 -24.562   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      30.593 -13.274   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      25.052 -26.666   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      31.363 -10.400   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      26.950 -14.965   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.156 -21.482   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      38.445 -14.965   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.823 -26.102   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      39.778 -17.275   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      29.054 -28.976   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      34.444 -14.195   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      37.111 -18.815   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      25.616 -18.815   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      26.743 -10.400   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      22.949 -17.275   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.719 -30.516   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      22.949 -14.195   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      32.491 -26.102   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      30.593  -6.399   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.076 -24.562   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      22.385 -26.666   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      26.386 -23.228   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      33.261 -11.733   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      38.445 -11.885   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      35.214 -18.608   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      33.674  -9.066   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      31.927 -14.043   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      19.718 -28.206   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      42.446 -18.815   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      35.214  -6.399   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      39.778 -14.195   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      29.054 -30.516   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      25.973  -9.066   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      43.779 -14.965   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      42.446 -12.655   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      46.446 -16.505   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      32.904 -19.942   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      26.386 -30.516   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      28.284  -7.732   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      30.593 -18.608   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.823 -17.275   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.133 -18.608   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.593 -15.941   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.904 -17.275   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      29.823 -21.482   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.490 -23.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      28.490 -22.252   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.823 -24.562   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.823 -14.607   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.777 -16.505   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.157 -23.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.386 -25.896   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.950 -16.505   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      26.386 -28.976   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.052 -28.206   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.720 -26.666   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.593 -11.733   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      27.720 -28.206   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      35.777 -14.965   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.111 -17.275   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      29.054  -9.066   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.593  -9.066   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      29.054 -11.733   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.616 -17.275   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.284 -10.400   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.111 -14.195   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      38.445 -16.505   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.282 -16.505   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.719 -28.976   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      24.282 -14.965   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      25.616 -14.195   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      32.491 -24.562   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      31.363  -7.732   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      25.616 -24.562   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      34.444 -19.942   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      22.385 -28.206   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      31.927 -12.504   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      37.111 -12.655   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      32.904  -7.732   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      25.616 -12.655   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      41.112 -16.505   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      35.214 -21.276   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      21.051 -28.976   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      27.720 -31.286   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      42.446 -17.275   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      33.674  -6.399   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      41.112 -14.965   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      26.743  -7.732   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      43.779 -16.505   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      27.720 -32.826   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      42.446 -14.195   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      25.973  -6.399   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      45.113 -17.275   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0      23.919 -27.551   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      31.902  -9.066   0.000  0.00  0.00           H+0
CONECT    1   45   50                                                       
CONECT    2   48   49                                                       
CONECT    3   46   58                                                       
CONECT    4   49   55                                                       
CONECT    5   50   56                                                       
CONECT    6   51   57                                                       
CONECT    7   54   62                                                       
CONECT    8   57   60                                                       
CONECT    9   62   67                                                       
CONECT   10   58   76                                                       
CONECT   11   52                                                            
CONECT   12   71   72                                                       
CONECT   13   53                                                            
CONECT   14   72   86                                                       
CONECT   15   63                                                            
CONECT   16   64                                                            
CONECT   17   65                                                            
CONECT   18   69                                                            
CONECT   19   70                                                            
CONECT   20   73                                                            
CONECT   21   74                                                            
CONECT   22   75                                                            
CONECT   23   77                                                            
CONECT   24   78                                                            
CONECT   25   79                                                            
CONECT   26   81                                                            
CONECT   27   79                                                            
CONECT   28   82                                                            
CONECT   29   83                                                            
CONECT   30   80                                                            
CONECT   31   84                                                            
CONECT   32   82                                                            
CONECT   33   88                                                            
CONECT   34   90                                                            
CONECT   35   91                                                            
CONECT   36   92                                                            
CONECT   37   89                                                            
CONECT   38   93                                                            
CONECT   39   94                                                            
CONECT   40   96                                                            
CONECT   41   98                                                            
CONECT   42   47   80                                                       
CONECT   43   59   89                                                       
CONECT   44   66   93                                                       
CONECT   45    1   46   47                                                  
CONECT   46    3   45   48                                                  
CONECT   47   42   45   49                                                  
CONECT   48    2   46   54                                                  
CONECT   49    2    4   47                                                  
CONECT   50    1    5   52                                                  
CONECT   51    6   52   53                                                  
CONECT   52   11   50   51                                                  
CONECT   53   13   51   56                                                  
CONECT   54    7   48                                                       
CONECT   55    4   64   65                                                  
CONECT   56    5   53   77                                                  
CONECT   57    6    8   61   79                                             
CONECT   58    3   10   69                                                  
CONECT   59   43   60   63                                                  
CONECT   60    8   59   74   99                                             
CONECT   61   57   63                                                       
CONECT   62    7    9   68   82                                             
CONECT   63   15   59   61                                                  
CONECT   64   16   55   71                                                  
CONECT   65   17   55   72                                                  
CONECT   66   44   67   70                                                  
CONECT   67    9   66   78  100                                             
CONECT   68   62   70                                                       
CONECT   69   18   58   73                                                  
CONECT   70   19   66   68                                                  
CONECT   71   12   64   83                                                  
CONECT   72   12   14   65                                                  
CONECT   73   20   69   75                                                  
CONECT   74   21   60   81                                                  
CONECT   75   22   73   76                                                  
CONECT   76   10   75   85                                                  
CONECT   77   23   56                                                       
CONECT   78   24   67   84                                                  
CONECT   79   25   27   57                                                  
CONECT   80   30   42   87                                                  
CONECT   81   26   74   88                                                  
CONECT   82   28   32   62                                                  
CONECT   83   29   71                                                       
CONECT   84   31   78   91                                                  
CONECT   85   76                                                            
CONECT   86   14   90   92                                                  
CONECT   87   80                                                            
CONECT   88   33   81                                                       
CONECT   89   37   43   95                                                  
CONECT   90   34   86   94                                                  
CONECT   91   35   84                                                       
CONECT   92   36   86   96                                                  
CONECT   93   38   44   97                                                  
CONECT   94   39   90   98                                                  
CONECT   95   89                                                            
CONECT   96   40   92                                                       
CONECT   97   93                                                            
CONECT   98   41   94                                                       
CONECT   99   60                                                            
CONECT  100   67                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END
Download

3D PDB for HMDB0006676 (Disialyllacto-N-fucopentaose II)

COMPND    HMDB0006676
HETATM    1  C1  UNL     1      -2.281  -1.896  -2.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.438  -1.743  -0.911  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.613  -2.553   0.020  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.463  -0.732  -0.765  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.327  -0.618   0.406  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.815  -0.639   0.115  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.057  -1.305  -1.008  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.880  -0.781  -1.952  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.243  -0.346  -3.235  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.747   0.971  -2.985  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.190  -0.157  -4.365  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.913   1.185  -4.196  1.00  0.00           C  
HETATM   13  O4  UNL     1       4.714   1.407  -5.316  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.195  -1.108  -4.477  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.745  -2.220  -3.721  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.339  -3.397  -4.068  1.00  0.00           O  
HETATM   17  C10 UNL     1       3.436  -4.290  -4.691  1.00  0.00           C  
HETATM   18  C11 UNL     1       3.187  -5.531  -3.920  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.276  -6.331  -3.669  1.00  0.00           O  
HETATM   20  C12 UNL     1       2.096  -6.388  -4.531  1.00  0.00           C  
HETATM   21  O8  UNL     1       1.722  -7.403  -3.634  1.00  0.00           O  
HETATM   22  C13 UNL     1       3.812  -4.428  -6.122  1.00  0.00           C  
HETATM   23  O9  UNL     1       3.015  -5.264  -6.878  1.00  0.00           O  
HETATM   24  C14 UNL     1       5.250  -4.742  -6.370  1.00  0.00           C  
HETATM   25  O10 UNL     1       6.096  -3.956  -5.609  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.584  -6.177  -6.290  1.00  0.00           C  
HETATM   27  O11 UNL     1       6.541  -6.616  -5.681  1.00  0.00           O  
HETATM   28  C16 UNL     1       3.952  -1.784  -2.285  1.00  0.00           C  
HETATM   29  O12 UNL     1       3.978  -2.872  -1.416  1.00  0.00           O  
HETATM   30  O13 UNL     1       2.311  -1.207   1.322  1.00  0.00           O  
HETATM   31  C17 UNL     1       2.295  -0.201   2.288  1.00  0.00           C  
HETATM   32  C18 UNL     1       2.862  -0.592   3.608  1.00  0.00           C  
HETATM   33  O14 UNL     1       2.455  -1.587   4.347  1.00  0.00           O  
HETATM   34  C19 UNL     1       1.245  -1.865   4.847  1.00  0.00           C  
HETATM   35  C20 UNL     1       0.704  -0.716   5.675  1.00  0.00           C  
HETATM   36  O15 UNL     1       1.440   0.279   5.814  1.00  0.00           O  
HETATM   37  O16 UNL     1      -0.521  -0.724   6.260  1.00  0.00           O  
HETATM   38  C21 UNL     1       1.339  -2.992   5.873  1.00  0.00           C  
HETATM   39  C22 UNL     1       0.004  -3.575   6.205  1.00  0.00           C  
HETATM   40  O17 UNL     1       0.230  -4.733   6.981  1.00  0.00           O  
HETATM   41  C23 UNL     1      -0.746  -3.904   4.941  1.00  0.00           C  
HETATM   42  N2  UNL     1      -2.077  -3.287   5.046  1.00  0.00           N  
HETATM   43  C24 UNL     1      -3.243  -4.055   5.322  1.00  0.00           C  
HETATM   44  C25 UNL     1      -4.566  -3.395   5.422  1.00  0.00           C  
HETATM   45  O18 UNL     1      -3.143  -5.294   5.482  1.00  0.00           O  
HETATM   46  C26 UNL     1      -0.081  -3.406   3.715  1.00  0.00           C  
HETATM   47  C27 UNL     1       0.867  -4.318   3.023  1.00  0.00           C  
HETATM   48  O19 UNL     1       0.999  -3.867   1.673  1.00  0.00           O  
HETATM   49  C28 UNL     1       0.483  -5.747   2.897  1.00  0.00           C  
HETATM   50  O20 UNL     1       0.355  -6.466   4.052  1.00  0.00           O  
HETATM   51  C29 UNL     1       1.598  -6.439   2.095  1.00  0.00           C  
HETATM   52  O21 UNL     1       1.838  -5.817   0.891  1.00  0.00           O  
HETATM   53  O22 UNL     1       0.337  -2.082   3.841  1.00  0.00           O  
HETATM   54  C30 UNL     1       1.201   0.779   2.280  1.00  0.00           C  
HETATM   55  O23 UNL     1       1.704   2.114   2.191  1.00  0.00           O  
HETATM   56  C31 UNL     1       1.359   2.891   3.282  1.00  0.00           C  
HETATM   57  O24 UNL     1       0.456   3.911   2.899  1.00  0.00           O  
HETATM   58  C32 UNL     1       0.946   4.741   1.927  1.00  0.00           C  
HETATM   59  C33 UNL     1       0.447   6.177   2.051  1.00  0.00           C  
HETATM   60  C34 UNL     1       2.445   4.702   1.760  1.00  0.00           C  
HETATM   61  O25 UNL     1       2.789   5.945   1.175  1.00  0.00           O  
HETATM   62  C35 UNL     1       3.159   4.616   3.071  1.00  0.00           C  
HETATM   63  O26 UNL     1       3.109   5.811   3.784  1.00  0.00           O  
HETATM   64  C36 UNL     1       2.591   3.477   3.891  1.00  0.00           C  
HETATM   65  O27 UNL     1       2.364   3.891   5.225  1.00  0.00           O  
HETATM   66  C37 UNL     1       0.112   0.627   1.235  1.00  0.00           C  
HETATM   67  O28 UNL     1      -1.172   0.700   1.735  1.00  0.00           O  
HETATM   68  C38 UNL     1      -1.836   1.805   1.211  1.00  0.00           C  
HETATM   69  O29 UNL     1      -2.201   2.593   2.273  1.00  0.00           O  
HETATM   70  C39 UNL     1      -3.396   2.287   2.841  1.00  0.00           C  
HETATM   71  C40 UNL     1      -3.367   0.951   3.550  1.00  0.00           C  
HETATM   72  O30 UNL     1      -2.378   1.042   4.552  1.00  0.00           O  
HETATM   73  C41 UNL     1      -4.538   2.427   1.903  1.00  0.00           C  
HETATM   74  O31 UNL     1      -5.605   1.674   2.408  1.00  0.00           O  
HETATM   75  C42 UNL     1      -4.247   2.159   0.478  1.00  0.00           C  
HETATM   76  O32 UNL     1      -5.209   1.469  -0.200  1.00  0.00           O  
HETATM   77  C43 UNL     1      -5.749   2.006  -1.339  1.00  0.00           C  
HETATM   78  C44 UNL     1      -6.637   3.107  -1.013  1.00  0.00           C  
HETATM   79  O33 UNL     1      -6.864   3.374   0.208  1.00  0.00           O  
HETATM   80  O34 UNL     1      -7.305   3.949  -1.894  1.00  0.00           O  
HETATM   81  C45 UNL     1      -6.658   0.876  -1.882  1.00  0.00           C  
HETATM   82  C46 UNL     1      -7.276   1.372  -3.134  1.00  0.00           C  
HETATM   83  O35 UNL     1      -7.952   0.319  -3.818  1.00  0.00           O  
HETATM   84  C47 UNL     1      -6.381   2.071  -4.090  1.00  0.00           C  
HETATM   85  N3  UNL     1      -7.173   2.922  -4.944  1.00  0.00           N  
HETATM   86  C48 UNL     1      -7.345   2.680  -6.329  1.00  0.00           C  
HETATM   87  C49 UNL     1      -8.149   3.527  -7.239  1.00  0.00           C  
HETATM   88  O36 UNL     1      -6.776   1.673  -6.825  1.00  0.00           O  
HETATM   89  C50 UNL     1      -5.221   2.782  -3.465  1.00  0.00           C  
HETATM   90  C51 UNL     1      -4.056   2.889  -4.425  1.00  0.00           C  
HETATM   91  O37 UNL     1      -4.478   3.546  -5.609  1.00  0.00           O  
HETATM   92  C52 UNL     1      -3.484   1.568  -4.860  1.00  0.00           C  
HETATM   93  O38 UNL     1      -3.029   0.753  -3.869  1.00  0.00           O  
HETATM   94  C53 UNL     1      -2.255   1.915  -5.723  1.00  0.00           C  
HETATM   95  O39 UNL     1      -1.274   2.560  -4.989  1.00  0.00           O  
HETATM   96  O40 UNL     1      -4.786   2.216  -2.294  1.00  0.00           O  
HETATM   97  C54 UNL     1      -2.974   1.329   0.374  1.00  0.00           C  
HETATM   98  O41 UNL     1      -2.594   1.487  -0.982  1.00  0.00           O  
HETATM   99  H1  UNL     1      -1.762  -1.518  -3.040  1.00  0.00           H  
HETATM  100  H2  UNL     1      -2.451  -2.992  -2.354  1.00  0.00           H  
HETATM  101  H3  UNL     1      -3.256  -1.469  -1.935  1.00  0.00           H  
HETATM  102  H4  UNL     1      -0.330  -0.061  -1.539  1.00  0.00           H  
HETATM  103  H5  UNL     1       0.010  -1.465   1.082  1.00  0.00           H  
HETATM  104  H6  UNL     1       2.272   0.372   0.132  1.00  0.00           H  
HETATM  105  H7  UNL     1       3.351   0.128  -1.532  1.00  0.00           H  
HETATM  106  H8  UNL     1       1.361  -0.887  -3.554  1.00  0.00           H  
HETATM  107  H9  UNL     1       2.349   1.448  -2.381  1.00  0.00           H  
HETATM  108  H10 UNL     1       2.712  -0.105  -5.358  1.00  0.00           H  
HETATM  109  H11 UNL     1       4.525   1.132  -3.280  1.00  0.00           H  
HETATM  110  H12 UNL     1       3.143   1.971  -4.188  1.00  0.00           H  
HETATM  111  H13 UNL     1       4.275   1.898  -6.028  1.00  0.00           H  
HETATM  112  H14 UNL     1       2.673  -2.299  -4.008  1.00  0.00           H  
HETATM  113  H15 UNL     1       2.434  -3.740  -4.702  1.00  0.00           H  
HETATM  114  H16 UNL     1       2.732  -5.187  -2.926  1.00  0.00           H  
HETATM  115  H17 UNL     1       3.923  -7.256  -3.476  1.00  0.00           H  
HETATM  116  H18 UNL     1       2.455  -6.957  -5.436  1.00  0.00           H  
HETATM  117  H19 UNL     1       1.273  -5.754  -4.858  1.00  0.00           H  
HETATM  118  H20 UNL     1       0.791  -7.683  -3.903  1.00  0.00           H  
HETATM  119  H21 UNL     1       3.620  -3.390  -6.590  1.00  0.00           H  
HETATM  120  H22 UNL     1       2.213  -4.806  -7.249  1.00  0.00           H  
HETATM  121  H23 UNL     1       5.497  -4.449  -7.455  1.00  0.00           H  
HETATM  122  H24 UNL     1       6.733  -4.572  -5.167  1.00  0.00           H  
HETATM  123  H25 UNL     1       4.925  -6.875  -6.811  1.00  0.00           H  
HETATM  124  H26 UNL     1       4.930  -1.263  -2.244  1.00  0.00           H  
HETATM  125  H27 UNL     1       4.393  -2.534  -0.567  1.00  0.00           H  
HETATM  126  H28 UNL     1       3.198   0.437   1.837  1.00  0.00           H  
HETATM  127  H29 UNL     1       2.979   0.403   4.158  1.00  0.00           H  
HETATM  128  H30 UNL     1       4.016  -0.808   3.452  1.00  0.00           H  
HETATM  129  H31 UNL     1      -0.729  -0.374   7.183  1.00  0.00           H  
HETATM  130  H32 UNL     1       2.137  -3.719   5.655  1.00  0.00           H  
HETATM  131  H33 UNL     1       1.698  -2.515   6.841  1.00  0.00           H  
HETATM  132  H34 UNL     1      -0.536  -2.892   6.881  1.00  0.00           H  
HETATM  133  H35 UNL     1       0.147  -4.552   7.953  1.00  0.00           H  
HETATM  134  H36 UNL     1      -0.954  -4.988   4.986  1.00  0.00           H  
HETATM  135  H37 UNL     1      -2.197  -2.266   4.908  1.00  0.00           H  
HETATM  136  H38 UNL     1      -5.398  -4.143   5.273  1.00  0.00           H  
HETATM  137  H39 UNL     1      -4.718  -2.632   4.621  1.00  0.00           H  
HETATM  138  H40 UNL     1      -4.692  -2.836   6.378  1.00  0.00           H  
HETATM  139  H41 UNL     1      -0.944  -3.298   2.958  1.00  0.00           H  
HETATM  140  H42 UNL     1       1.919  -4.280   3.378  1.00  0.00           H  
HETATM  141  H43 UNL     1       0.188  -4.223   1.200  1.00  0.00           H  
HETATM  142  H44 UNL     1      -0.420  -5.877   2.220  1.00  0.00           H  
HETATM  143  H45 UNL     1       1.093  -6.192   4.660  1.00  0.00           H  
HETATM  144  H46 UNL     1       1.313  -7.499   1.970  1.00  0.00           H  
HETATM  145  H47 UNL     1       2.551  -6.415   2.677  1.00  0.00           H  
HETATM  146  H48 UNL     1       2.725  -5.403   0.798  1.00  0.00           H  
HETATM  147  H49 UNL     1       0.668   0.768   3.246  1.00  0.00           H  
HETATM  148  H50 UNL     1       0.797   2.349   4.071  1.00  0.00           H  
HETATM  149  H51 UNL     1       0.511   4.376   0.951  1.00  0.00           H  
HETATM  150  H52 UNL     1      -0.591   6.191   2.434  1.00  0.00           H  
HETATM  151  H53 UNL     1       0.440   6.685   1.063  1.00  0.00           H  
HETATM  152  H54 UNL     1       1.103   6.790   2.700  1.00  0.00           H  
HETATM  153  H55 UNL     1       2.708   3.890   1.076  1.00  0.00           H  
HETATM  154  H56 UNL     1       2.886   5.856   0.201  1.00  0.00           H  
HETATM  155  H57 UNL     1       4.239   4.428   2.824  1.00  0.00           H  
HETATM  156  H58 UNL     1       3.996   6.200   3.909  1.00  0.00           H  
HETATM  157  H59 UNL     1       3.371   2.695   3.949  1.00  0.00           H  
HETATM  158  H60 UNL     1       2.821   4.741   5.351  1.00  0.00           H  
HETATM  159  H61 UNL     1       0.233   1.476   0.528  1.00  0.00           H  
HETATM  160  H62 UNL     1      -1.160   2.405   0.547  1.00  0.00           H  
HETATM  161  H63 UNL     1      -3.547   3.039   3.680  1.00  0.00           H  
HETATM  162  H64 UNL     1      -4.319   0.742   4.075  1.00  0.00           H  
HETATM  163  H65 UNL     1      -3.137   0.100   2.916  1.00  0.00           H  
HETATM  164  H66 UNL     1      -2.707   0.707   5.403  1.00  0.00           H  
HETATM  165  H67 UNL     1      -4.874   3.505   1.985  1.00  0.00           H  
HETATM  166  H68 UNL     1      -6.000   2.168   3.166  1.00  0.00           H  
HETATM  167  H69 UNL     1      -4.082   3.132  -0.066  1.00  0.00           H  
HETATM  168  H70 UNL     1      -7.129   4.952  -1.748  1.00  0.00           H  
HETATM  169  H71 UNL     1      -6.132  -0.075  -1.943  1.00  0.00           H  
HETATM  170  H72 UNL     1      -7.451   0.772  -1.107  1.00  0.00           H  
HETATM  171  H73 UNL     1      -8.120   2.062  -2.866  1.00  0.00           H  
HETATM  172  H74 UNL     1      -7.241  -0.254  -4.220  1.00  0.00           H  
HETATM  173  H75 UNL     1      -5.969   1.269  -4.776  1.00  0.00           H  
HETATM  174  H76 UNL     1      -7.679   3.789  -4.588  1.00  0.00           H  
HETATM  175  H77 UNL     1      -9.213   3.162  -7.302  1.00  0.00           H  
HETATM  176  H78 UNL     1      -8.095   4.606  -6.978  1.00  0.00           H  
HETATM  177  H79 UNL     1      -7.769   3.458  -8.299  1.00  0.00           H  
HETATM  178  H80 UNL     1      -5.516   3.832  -3.273  1.00  0.00           H  
HETATM  179  H81 UNL     1      -3.234   3.501  -4.015  1.00  0.00           H  
HETATM  180  H82 UNL     1      -5.018   4.349  -5.379  1.00  0.00           H  
HETATM  181  H83 UNL     1      -4.152   1.011  -5.566  1.00  0.00           H  
HETATM  182  H84 UNL     1      -3.742   0.080  -3.681  1.00  0.00           H  
HETATM  183  H85 UNL     1      -1.800   1.004  -6.148  1.00  0.00           H  
HETATM  184  H86 UNL     1      -2.531   2.574  -6.566  1.00  0.00           H  
HETATM  185  H87 UNL     1      -0.626   1.893  -4.659  1.00  0.00           H  
HETATM  186  H88 UNL     1      -3.147   0.270   0.536  1.00  0.00           H  
HETATM  187  H89 UNL     1      -2.323   2.435  -1.108  1.00  0.00           H  
CONECT    1    2   99  100  101
CONECT    2    3    3    4
CONECT    4    5  102
CONECT    5    6   66  103
CONECT    6    7   30  104
CONECT    7    8
CONECT    8    9   28  105
CONECT    9   10   11  106
CONECT   10  107
CONECT   11   12   14  108
CONECT   12   13  109  110
CONECT   13  111
CONECT   14   15
CONECT   15   16   28  112
CONECT   16   17
CONECT   17   18   22  113
CONECT   18   19   20  114
CONECT   19  115
CONECT   20   21  116  117
CONECT   21  118
CONECT   22   23   24  119
CONECT   23  120
CONECT   24   25   26  121
CONECT   25  122
CONECT   26   27   27  123
CONECT   28   29  124
CONECT   29  125
CONECT   30   31
CONECT   31   32   54  126
CONECT   32   33  127  128
CONECT   33   34
CONECT   34   35   38   53
CONECT   35   36   36   37
CONECT   37  129
CONECT   38   39  130  131
CONECT   39   40   41  132
CONECT   40  133
CONECT   41   42   46  134
CONECT   42   43  135
CONECT   43   44   45   45
CONECT   44  136  137  138
CONECT   46   47   53  139
CONECT   47   48   49  140
CONECT   48  141
CONECT   49   50   51  142
CONECT   50  143
CONECT   51   52  144  145
CONECT   52  146
CONECT   54   55   66  147
CONECT   55   56
CONECT   56   57   64  148
CONECT   57   58
CONECT   58   59   60  149
CONECT   59  150  151  152
CONECT   60   61   62  153
CONECT   61  154
CONECT   62   63   64  155
CONECT   63  156
CONECT   64   65  157
CONECT   65  158
CONECT   66   67  159
CONECT   67   68
CONECT   68   69   97  160
CONECT   69   70
CONECT   70   71   73  161
CONECT   71   72  162  163
CONECT   72  164
CONECT   73   74   75  165
CONECT   74  166
CONECT   75   76   97  167
CONECT   76   77
CONECT   77   78   81   96
CONECT   78   79   79   80
CONECT   80  168
CONECT   81   82  169  170
CONECT   82   83   84  171
CONECT   83  172
CONECT   84   85   89  173
CONECT   85   86  174
CONECT   86   87   88   88
CONECT   87  175  176  177
CONECT   89   90   96  178
CONECT   90   91   92  179
CONECT   91  180
CONECT   92   93   94  181
CONECT   93  182
CONECT   94   95  183  184
CONECT   95  185
CONECT   97   98  186
CONECT   98  187
END
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SMILES for HMDB0006676 (Disialyllacto-N-fucopentaose II)

[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO
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INCHI for HMDB0006676 (Disialyllacto-N-fucopentaose II)

InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+,40+,41+,42+,43+,44+,45?,46-,47-,48-,49-,50-,53+,54-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
DSLNFP-IIHMDB
Neu5aca2-3galb1-3GLCN(neu5aca2-6)(fuca1-4)acb1-3galb1-4GLCHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-D-galactopyranosyl-(1->3)]-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-beta-D-galactopyranosyl-(1->4)- D-glucoseHMDB
O-(N-Acetyl-alpha-neuraminosyl)-(2->6)-O-[O-(N-acetyl-alpha-neuraminosyl)-(2->3)-beta-delta-galactopyranosyl-(1->3)]-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)-O-beta-delta-galactopyranosyl-(1->4)- D-glucoseHMDB
(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-[(1-hydroxyethylidene)amino]-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC54H89N3O41
Average Molecular Weight1436.28
Monoisotopic Molecular Weight1435.497149365
IUPAC Name(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Traditional Name(2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CAS Registry Number127783-55-5
SMILES
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO
InChI Identifier
InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36+,37?,38+,39+,40+,41+,42+,43+,44+,45?,46-,47-,48-,49-,50-,53+,54-/m0/s1
InChI KeyKNWXPODBRXAWBX-PFNBIPCHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentN-acylneuraminic acids
Alternative Parents
Substituents
  • Oligosaccharide
  • N-acylneuraminic acid
  • Neuraminic acid
  • Fatty acyl glycoside
  • N-acyl-alpha-hexosamine
  • C-glucuronide
  • Alkyl glycoside
  • C-glycosyl compound
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Beta-hydroxy aldehyde
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Pyran
  • Oxane
  • Acetamide
  • Alpha-hydroxyaldehyde
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Polyol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Aldehyde
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility167 g/LALOGPS
logP-2ALOGPS
logP-15ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)2.52ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count26ChemAxon
Polar Surface Area714.56 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity297.1 m³·mol⁻¹ChemAxon
Polarizability135.76 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.0.96 minutes32390414
Predicted by Siyang on May 30, 202218.6945 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.81 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid890.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1562.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid292.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid41.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid274.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid152.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid600.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid514.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1406.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1159.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid231.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1934.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid450.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid719.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate785.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA897.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water1122.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 10V, Positive-QTOFsplash10-014i-0852900004-fb051fc2e5b00c6d77742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 20V, Positive-QTOFsplash10-004j-0901000023-954fbc63fc5f17424c272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 40V, Positive-QTOFsplash10-01qi-4923000043-add0b6329b307308c6ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 10V, Negative-QTOFsplash10-00xr-2429600000-d9b1abae14c92eaecc892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 20V, Negative-QTOFsplash10-0aor-5349400000-4ba5bd4eba20059234692017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 40V, Negative-QTOFsplash10-056r-7946500001-46c21249bcbeb3e1e5382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 10V, Negative-QTOFsplash10-001i-2078900000-1f70706f7fd8794933762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 20V, Negative-QTOFsplash10-01q9-1039200000-190e0674cce6de1eb7b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 40V, Negative-QTOFsplash10-0a4i-9142100000-b3bdaf55dba3b3204b112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 10V, Positive-QTOFsplash10-0i09-4842900001-d24ee3dcb30ce8b0af232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 20V, Positive-QTOFsplash10-03di-9840200000-981735be69e941a22f652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Disialyllacto-N-fucopentaose II 40V, Positive-QTOFsplash10-01p2-4923500001-16080f4d506ba850bfed2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024022
KNApSAcK IDNot Available
Chemspider ID17216400
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22833676
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMagnani, John L. Preparation of oligosaccharides and conjugates thereof for the treatment of Pseudomonas bacteria infection. PCT Int. Appl. (2004), 59 pp. CODEN: PIXXD2 WO 2004058304 A1 20040715 CAN 141:106692 AN 2004:565122
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Shen Z, Warren CD, Newburg DS: High-performance capillary electrophoresis of sialylated oligosaccharides of human milk. Anal Biochem. 2000 Mar 1;279(1):37-45. [PubMed:10683228 ]
  2. Kitagawa H, Takaoka M, Nakada H, Fukui S, Funakoshi I, Kawasaki T, Tate S, Inagaki F, Yamashina I: Isolation and structural studies of human milk oligosaccharides that are reactive with a monoclonal antibody MSW 113. J Biochem. 1991 Oct;110(4):598-604. [PubMed:1778981 ]
  3. Gronberg G, Lipniunas P, Lundgren T, Lindh F, Nilsson B: Isolation and structural analysis of three new disialylated oligosaccharides from human milk. Arch Biochem Biophys. 1990 May 1;278(2):297-311. [PubMed:2327786 ]