Mrv0541 02241202282D
90 93 0 0 1 0 999 V2000
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10.3444 -11.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0581 -10.9805 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5851 -10.3457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.4857 -9.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9587 -10.0677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2449 -10.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 -11.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9048 -11.3373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3600 -11.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6559 -12.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.3482 -8.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4725 -4.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1796 -5.0795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1651 -5.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8722 -6.3293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5938 -5.9295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6083 -5.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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13.3300 -4.7048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.7509 -5.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0485 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7589 -4.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4773 -5.0964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1877 -4.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9062 -5.0825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6166 -4.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3351 -5.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0455 -4.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7639 -5.0547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4743 -4.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1929 -5.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.6217 -5.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3321 -4.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0506 -5.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7609 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4794 -4.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4853 -5.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7509 -3.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.1899 -4.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3245 -3.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6107 -3.4649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.1817 -3.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4666 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7528 -3.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.3239 -3.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.4660 -3.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15 13 2 0 0 0 0
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17 18 1 0 0 0 0
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20 21 1 0 0 0 0
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28 29 2 0 0 0 0
28 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
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37 38 1 0 0 0 0
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M END
> <DATABASE_ID>
FDB028563
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3CC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C62H112N2O26/c1-5-7-9-11-13-15-16-17-18-20-21-23-25-27-40(71)39(64-46(74)28-26-24-22-19-14-12-10-8-6-2)35-83-59-52(79)51(78)54(44(33-67)85-59)87-60-53(80)57(55(45(34-68)86-60)88-58-38(29-36(3)69)48(75)50(77)43(32-66)84-58)90-62(61(81)82)30-41(72)47(63-37(4)70)56(89-62)49(76)42(73)31-65/h38-45,47-60,65-68,71-73,75-80H,5-35H2,1-4H3,(H,63,70)(H,64,74)(H,81,82)/t38-,39+,40-,41+,42-,43-,44-,45-,47-,48-,49-,50+,51-,52-,53-,54-,55+,56?,57-,58+,59-,60+,62+/m1/s1
> <INCHI_KEY>
UKUHZABZYBYURP-UEJXXIOUSA-N
> <FORMULA>
C62H112N2O26
> <MOLECULAR_WEIGHT>
1301.5505
> <EXACT_MASS>
1300.750331766
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
143.76936653828403
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.93
> <JCHEM_LOGP>
2.3070961506666707
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.863095472764376
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.820121970889766
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5170531529252953
> <JCHEM_POLAR_SURFACE_AREA>
449.40000000000003
> <JCHEM_REFRACTIVITY>
316.85030000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-dodecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(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>
FDB028563
> <GENERIC_NAME>
Ganglioside GM2 (d18:0/12:0)
$$$$