
  Mrv0541 08131209332D          

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 89114  1  4  0  0  0
 90115  1  4  0  0  0
 91116  1  4  0  0  0
117 92  2  0  0  0  0
118 92  1  0  0  0  0
119 93  2  0  0  0  0
120 93  1  0  0  0  0
125 55  1  0  0  0  0
126 72  1  0  0  0  0
 86126  1  1  0  0  0
127 78  1  0  0  0  0
127 94  1  0  0  0  0
128 79  1  0  0  0  0
128 95  1  0  0  0  0
 85129  1  6  0  0  0
 94129  1  1  0  0  0
130 95  1  0  0  0  0
132121  1  0  0  0  0
132122  2  0  0  0  0
132125  1  0  0  0  0
132131  1  0  0  0  0
133123  1  0  0  0  0
133124  2  0  0  0  0
133130  1  0  0  0  0
133131  1  0  0  0  0
134 32  1  0  0  0  0
135 34  1  0  0  0  0
136 36  1  0  0  0  0
137 38  1  0  0  0  0
138 40  1  0  0  0  0
139 42  1  0  0  0  0
140 44  1  0  0  0  0
141 46  1  0  0  0  0
142 48  1  0  0  0  0
143 54  1  0  0  0  0
 69144  1  6  0  0  0
 70145  1  6  0  0  0
 71146  1  1  0  0  0
147 72  1  0  0  0  0
 75148  1  6  0  0  0
 76149  1  6  0  0  0
 77150  1  6  0  0  0
 78151  1  6  0  0  0
 79152  1  6  0  0  0
 81153  1  1  0  0  0
 82154  1  1  0  0  0
 83155  1  1  0  0  0
 84156  1  6  0  0  0
 85157  1  1  0  0  0
 86158  1  6  0  0  0
 94159  1  6  0  0  0
160 95  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001056

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)OC([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)O)[C@@]2([H])OC(C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC(=N)O)C(O)=N[C@]([H])(CCC[C@@](N)([H])C(=O)O)C(O)=N[C@@](C)([H])C(O)=N[C@@](C)([H])C(=O)O)[C@]([H])(N=C(C)O)[C@](O)([H])[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C95H157N9O27P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(102-74(18)108)86(85(79(57-106)128-95)129-94-81(101-73(17)107)84(111)83(110)78(56-105)127-94)126-72(16)89(114)98-70(14)88(113)103-77(52-53-80(97)109)91(116)104-76(51-29-50-75(96)93(119)120)90(115)99-69(13)87(112)100-71(15)92(117)118/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,105-106,110-111H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H2,97,109)(H,98,114)(H,99,115)(H,100,112)(H,101,107)(H,102,108)(H,103,113)(H,104,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-54+/t69-,70+,71-,72?,75+,76-,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95?/m1/s1

> <INCHI_KEY>
LKSKDJLUCDKSHW-WJEGFZIFSA-N

> <FORMULA>
C95H157N9O27P2

> <MOLECULAR_WEIGHT>
1919.2547

> <EXACT_MASS>
1918.066413887

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
211.43138315052727

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
15.473597473666661

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9501307812237334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.720214657399945

> <JCHEM_POLAR_SURFACE_AREA>
592.9600000000003

> <JCHEM_REFRACTIVITY>
526.0714999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-2-amino-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-6-{[(2R)-2-{[(2S)-2-[(2-{[(2R,3S,4R,5R)-3-{[(2S,3R,4R,5S,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
