Mrv0541 06301311382D
78 82 0 0 0 0 999 V2000
-4.7417 1.4914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 0.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0273 0.2539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3128 0.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3128 1.4914 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0273 1.9039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0273 2.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 3.1386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4537 2.7275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7417 3.9636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4537 1.9053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 3.1386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1657 3.9607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 2.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6771 2.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0273 -0.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 0.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 1.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -0.4591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1883 -1.2841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4738 -1.6966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7594 -1.2841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7594 -0.4591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4738 -0.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 -0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 -2.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0474 0.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7593 -2.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7592 -3.7591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0448 -4.1716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6697 -3.7591 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6697 -2.9341 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0448 -2.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3842 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -4.9966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4737 -4.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0260 -1.6663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -1.2894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4036 -1.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1181 -1.2894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1181 -0.4644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4036 -0.0519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6892 -0.4644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8301 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 -0.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5421 -1.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -0.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4392 1.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1536 1.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 1.0752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 1.4877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5826 2.3127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8681 2.7252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1536 2.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8681 3.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 1.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 1.4891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7236 1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2946 0.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0091 2.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 2.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4561 4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4561 5.2011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 4.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 -1.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8587 0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 2.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -2.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 -2.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6172 -2.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3276 -0.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9598 0.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5826 3.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2971 3.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 3.9627 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
6 7 1 1 0 0 0
8 7 1 1 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 6 0 0 0
9 12 1 0 0 0 0
12 14 1 0 0 0 0
12 13 1 6 0 0 0
14 15 2 0 0 0 0
2 16 1 1 0 0 0
3 17 1 1 0 0 0
4 18 1 1 0 0 0
5 19 1 6 0 0 0
16 20 1 0 0 0 0
21 22 1 0 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 21 1 0 0 0 0
21 18 1 6 0 0 0
25 27 1 6 0 0 0
23 28 1 6 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 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
34 35 1 0 0 0 0
35 30 1 0 0 0 0
34 36 1 1 0 0 0
33 37 1 1 0 0 0
32 38 1 1 0 0 0
31 39 1 6 0 0 0
24 40 1 1 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 41 1 0 0 0 0
43 47 1 1 0 0 0
44 48 1 1 0 0 0
47 49 1 0 0 0 0
46 50 1 6 0 0 0
45 51 1 1 0 0 0
52 51 1 6 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 52 1 0 0 0 0
56 58 1 6 0 0 0
54 59 1 6 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
59 62 1 0 0 0 0
60 63 1 1 0 0 0
63 64 1 0 0 0 0
10 65 1 0 0 0 0
65 66 1 0 0 0 0
10 67 1 1 0 0 0
22 68 1 1 0 0 0
52 69 1 1 0 0 0
55 70 1 1 0 0 0
68 72 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
69 74 2 0 0 0 0
69 75 1 0 0 0 0
70 77 1 0 0 0 0
76 77 2 0 0 0 0
77 78 1 0 0 0 0
M STY 3 1 SUP 2 SUP 3 SUP
M SAL 1 4 68 71 72 73
M SBL 1 1 72
M SMT 1 ^NHAc
M SAP 1 1 68 22 1
M SCL 1 CXN
M SDS EXP 1 1
M SAL 2 3 69 74 75
M SBL 2 1 73
M SMT 2 ^COOH
M SAP 2 1 69 52 1
M SCL 2 CXN
M SDS EXP 1 2
M SAL 3 4 70 76 77 78
M SBL 3 1 74
M SMT 3 NHAc
M SAP 3 1 70 55 1
M SCL 3 CXN
M SDS EXP 1 3
M END
> <DATABASE_ID>
FDB024005
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1OC(O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[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]3O)O[C@H](CO)[C@H]2O[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(O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C43H72N2O33/c1-11-23(58)28(63)29(64)39(69-11)75-35-22(45-13(3)53)38(76-36-26(61)18(8-49)70-40(30(36)65)73-32(17(57)7-48)24(59)15(55)5-46)72-20(10-51)33(35)74-41-31(66)37(27(62)19(9-50)71-41)78-43(42(67)68)4-14(54)21(44-12(2)52)34(77-43)25(60)16(56)6-47/h5,11,14-41,47-51,54-66H,4,6-10H2,1-3H3,(H,44,52)(H,45,53)(H,67,68)/t11-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25?,26-,27-,28+,29-,30+,31+,32+,33+,34+,35+,36-,37-,38-,39?,40-,41-,43-/m0/s1
> <INCHI_KEY>
MIEFTLKRJLOCFD-WXGLPKFQSA-N
> <FORMULA>
C43H72N2O33
> <MOLECULAR_WEIGHT>
1145.0254
> <EXACT_MASS>
1144.40173284
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
109.00468310142801
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,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-2-(hydroxymethyl)-4-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.48
> <JCHEM_LOGP>
-12.295062319333331
> <ALOGPS_LOGS>
-0.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.398124753580685
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781855932
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8894382594559263
> <JCHEM_POLAR_SURFACE_AREA>
569.0100000000002
> <JCHEM_REFRACTIVITY>
236.82770000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,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-2-(hydroxymethyl)-4-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024005
> <GENERIC_NAME>
Sialyl Lex penta
$$$$