Mrv0541 06301311522D
68 71 0 0 0 0 999 V2000
-3.7917 2.5146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7917 1.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 1.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3628 1.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 2.5146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0772 2.9271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0772 0.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 0.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0772 -2.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3628 -2.4354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6483 -2.0229 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6483 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -2.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4951 -2.4354 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2096 -2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 -1.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4951 -0.7854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2193 -1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9241 -0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 -1.1979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6385 -2.0229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3530 -2.4354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0675 -2.0229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 -1.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3530 -0.7854 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7819 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -3.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 2.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5062 2.9271 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2206 2.5146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9351 2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6496 2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 3.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 -0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7917 -2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3628 -3.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4951 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2193 -3.6729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 -2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0675 -3.6729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0675 -4.4979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7819 -3.2604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4964 -3.6729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7819 -4.9104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 -4.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6385 -4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 -4.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 -0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2206 1.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2095 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 3.7521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4950 0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7922 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9243 -3.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6483 3.7521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 4.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3627 4.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 0.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2194 0.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 1.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 0.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2721 -0.1882 0.0000 O 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
5 6 1 0 0 0 0
6 1 1 0 0 0 0
3 7 1 1 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
13 15 1 1 0 0 0
16 15 1 1 0 0 0
16 17 1 0 0 0 0
17 18 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
21 16 1 0 0 0 0
19 22 1 6 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
27 29 1 1 0 0 0
28 30 1 1 0 0 0
25 31 1 1 0 0 0
5 32 1 1 0 0 0
1 33 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
33 37 1 1 0 0 0
10 38 1 1 0 0 0
11 39 1 1 0 0 0
12 40 1 6 0 0 0
17 41 1 6 0 0 0
41 42 1 0 0 0 0
24 43 1 6 0 0 0
44 31 1 1 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
45 48 1 6 0 0 0
45 49 1 0 0 0 0
49 50 1 0 0 0 0
47 51 1 6 0 0 0
46 52 1 6 0 0 0
21 53 1 6 0 0 0
34 54 1 6 0 0 0
29 55 1 0 0 0 0
47 56 1 0 0 0 0
6 57 1 6 0 0 0
20 58 1 1 0 0 0
3 59 1 6 0 0 0
56 60 2 0 0 0 0
57 62 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
58 65 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
59 67 2 0 0 0 0
59 68 1 0 0 0 0
M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SAL 1 2 56 60
M SBL 1 1 59
M SMT 1 CHO
M SAP 1 1 56 47 1
M SCL 1 CXN
M SDS EXP 1 1
M SAL 2 4 57 61 62 63
M SBL 2 1 60
M SMT 2 NHAc
M SAP 2 1 57 6 1
M SCL 2 CXN
M SDS EXP 1 2
M SAL 3 4 58 64 65 66
M SBL 3 1 61
M SMT 3 NHAc
M SAP 3 1 58 20 1
M SCL 3 CXN
M SDS EXP 1 3
M SAL 4 3 59 67 68
M SBL 4 1 62
M SMT 4 CO2H
M SAP 4 1 59 3 1
M SCL 4 CXN
M SDS EXP 1 4
M END
> <DATABASE_ID>
FDB023990
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(CO[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](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[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]1O
> <INCHI_IDENTIFIER>
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)/t12-,13-,14+,15+,16+,17+,18?,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33-,34-,35-,37+/m0/s1
> <INCHI_KEY>
SXMGGNXBTZBGLU-IBUUTZGMSA-N
> <FORMULA>
C37H62N2O29
> <MOLECULAR_WEIGHT>
998.8842
> <EXACT_MASS>
998.343824032
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
94.03938118686467
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,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-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-3.17
> <JCHEM_LOGP>
-11.571136640333332
> <ALOGPS_LOGS>
-1.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.436319706984348
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892789339708787
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087
> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003
> <JCHEM_REFRACTIVITY>
205.95810000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.26e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R)-2-{[(3R,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4S,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-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023990
> <GENERIC_NAME>
Sialyllacto-N-neotetraose c
$$$$