Mrv0541 06301311382D
68 71 0 0 0 0 999 V2000
-5.0494 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0494 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3350 -0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6205 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3350 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9060 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -0.6795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7626 -0.2670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7626 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1915 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0481 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -0.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3808 -0.6794 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0953 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0953 0.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3808 0.9705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6663 0.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8098 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 0.5581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5242 -0.2669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2387 -0.6794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9532 -0.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 0.5581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2387 0.9705 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2387 1.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2387 -1.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 -1.9169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9532 -2.7419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6676 -1.5044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2387 -3.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5242 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -1.9169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3808 -1.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8098 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 0.9705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3350 1.7955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0494 2.2080 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0494 3.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 1.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4784 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 -0.6795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 -0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3821 -2.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 -3.1544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1915 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 2.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7639 0.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 -0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4783 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1928 0.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0954 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8107 -1.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 -1.5051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -1.5038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3808 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 1.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 2.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 3.0330 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
5 6 1 0 0 0 0
6 1 1 0 0 0 0
4 7 1 6 0 0 0
7 8 1 1 0 0 0
8 9 1 0 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 8 1 0 0 0 0
10 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 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 15 1 0 0 0 0
18 21 1 6 0 0 0
22 21 1 1 0 0 0
22 23 1 0 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 22 1 0 0 0 0
27 28 1 1 0 0 0
26 29 1 1 0 0 0
29 30 1 0 0 0 0
24 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
16 38 1 6 0 0 0
38 39 1 0 0 0 0
23 40 1 6 0 0 0
20 41 1 6 0 0 0
12 42 1 1 0 0 0
13 43 1 1 0 0 0
6 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
2 49 1 6 0 0 0
34 50 1 6 0 0 0
37 51 1 6 0 0 0
33 52 1 6 0 0 0
42 53 1 0 0 0 0
44 54 1 1 0 0 0
9 55 1 6 0 0 0
1 56 1 1 0 0 0
37 60 1 0 0 0 0
4 62 1 1 0 0 0
19 65 1 1 0 0 0
56 58 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
60 61 2 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
65 67 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SAL 1 4 56 57 58 59
M SBL 1 1 59
M SMT 1 NHAc
M SAP 1 1 56 1 1
M SCL 1 CXN
M SDS EXP 1 1
M SAL 2 2 60 61
M SBL 2 1 60
M SMT 2 CHO
M SAP 2 1 60 37 1
M SCL 2 CXN
M SDS EXP 1 2
M SAL 3 3 62 63 64
M SBL 3 1 61
M SMT 3 CO2H
M SAP 3 1 62 4 1
M SCL 3 CXN
M SDS EXP 1 3
M SAL 4 4 65 66 67 68
M SBL 4 1 62
M SMT 4 NHAc
M SAP 4 1 65 19 1
M SCL 4 CXN
M SDS EXP 1 4
M END
> <DATABASE_ID>
FDB024001
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)C(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](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(46)38-19-12(48)3-37(36(59)60,67-30(19)22(53)14(50)5-41)68-32-24(55)17(8-44)62-35(27(32)58)65-29-18(9-45)63-33(20(25(29)56)39-11(2)47)66-31-23(54)16(7-43)61-34(26(31)57)64-28(15(51)6-42)21(52)13(49)4-40/h4,12-35,41-45,48-58H,3,5-9H2,1-2H3,(H,38,46)(H,39,47)(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>
ILRKELAUAFUGGJ-XLXDPAEISA-N
> <FORMULA>
C37H62N2O29
> <MOLECULAR_WEIGHT>
998.8842
> <EXACT_MASS>
998.343824032
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
94.63302726274458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-3.11
> <JCHEM_LOGP>
-11.571136640333332
> <ALOGPS_LOGS>
-1.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.42499548166663
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781927656
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6887572997661087
> <JCHEM_POLAR_SURFACE_AREA>
510.09000000000003
> <JCHEM_REFRACTIVITY>
205.95810000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.42e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,5S,6R)-2-{[(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}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024001
> <GENERIC_NAME>
LS tetrasaccharide d
$$$$