Showing NP-Card for Lacto-N-triose I (NP0335926)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 03:53:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 03:53:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0335926 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Lacto-N-triose I | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0335926 (Lacto-N-triose I)Mrv2104 05262306262D 37 39 0 0 0 0 999 V2000 -3.5290 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -0.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.6819 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 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 33 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 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M END 3D SDF for NP0335926 (Lacto-N-triose I)Mrv2104 05262306262D 37 39 0 0 0 0 999 V2000 -3.5290 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 -1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 1.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3491 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -1.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -0.3692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 0.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -1.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8721 -0.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -0.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -2.5847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -1.6819 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 3 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 33 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 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 M END > <DATABASE_ID> NP0335926 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25) > <INCHI_KEY> CJOPBLPCFAQCNO-UHFFFAOYNA-N > <FORMULA> C20H35NO16 > <MOLECULAR_WEIGHT> 545.491 > <EXACT_MASS> 545.195584051 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 72 > <JCHEM_AVERAGE_POLARIZABILITY> 51.62296987559308 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 11 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide > <JCHEM_LOGP> -6.762245703000001 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.902191454390216 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.196174289502064 > <JCHEM_PKA_STRONGEST_BASIC> -3.640900582591286 > <JCHEM_POLAR_SURFACE_AREA> 277.54999999999995 > <JCHEM_REFRACTIVITY> 111.85130000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> N-[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0335926 (Lacto-N-triose I)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 O UNK 0 -6.587 4.672 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -5.361 3.905 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.361 2.374 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -3.983 1.455 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.983 -0.076 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.361 -0.842 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -5.361 -2.374 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -8.118 2.220 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -6.740 1.607 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.740 -0.076 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.118 -0.842 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -2.603 -0.842 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.378 0.078 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.378 1.607 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.298 2.681 0.000 0.00 0.00 O+0 HETATM 16 N UNK 0 -0.001 -2.374 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 -0.001 -0.842 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.378 -0.076 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 1.225 1.455 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.001 2.374 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.153 3.905 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.072 4.825 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 2.757 -0.689 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 4.136 0.078 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.136 1.607 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 3.063 2.681 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 5.361 -2.374 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.361 -0.689 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.740 -0.076 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.118 -0.842 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 6.892 4.672 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.514 3.905 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.514 2.374 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 6.892 1.455 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 0.918 -4.825 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 1.225 -3.294 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 2.757 -3.140 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 9 CONECT 4 3 5 CONECT 5 4 6 12 CONECT 6 5 7 10 CONECT 7 6 CONECT 8 9 CONECT 9 3 8 10 CONECT 10 6 9 11 CONECT 11 10 CONECT 12 5 13 CONECT 13 12 14 17 CONECT 14 13 15 20 CONECT 15 14 CONECT 16 17 36 CONECT 17 13 16 18 CONECT 18 17 19 23 CONECT 19 18 20 CONECT 20 14 19 21 CONECT 21 20 22 CONECT 22 21 CONECT 23 18 24 CONECT 24 23 25 28 CONECT 25 24 26 33 CONECT 26 25 CONECT 27 28 CONECT 28 24 27 29 CONECT 29 28 30 34 CONECT 30 29 CONECT 31 32 CONECT 32 31 33 CONECT 33 25 32 34 CONECT 34 29 33 CONECT 35 36 CONECT 36 16 35 37 CONECT 37 36 MASTER 0 0 0 0 0 0 0 0 37 0 78 0 END SMILES for NP0335926 (Lacto-N-triose I)CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O INCHI for NP0335926 (Lacto-N-triose I)InChI=1/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25) 3D Structure for NP0335926 (Lacto-N-triose I) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H35NO16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 545.4910 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 545.19558 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H35NO16/c1-5(25)21-9-16(36-20-14(30)13(29)10(26)6(2-22)35-20)11(27)8(4-24)34-19(9)37-17-12(28)7(3-23)33-18(32)15(17)31/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJOPBLPCFAQCNO-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |