
  Mrv0541 10101211122D          

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 90114  1  4  0  0  0
115 91  2  0  0  0  0
116 91  1  0  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  6  0  0  0
 95130  1  6  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
 72147  1  6  0  0  0
 75148  1  1  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  1  0  0  0
 95160  1  1  0  0  0
M  CHG  4 106  -1 107  -1 108  -1 111  -1
M  END
> <DATABASE_ID>
M2MDB003413

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC[C@@]1([H])O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([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])O[C@@](C)([H])C(O)=N[C@](C)([H])C(O)=N[C@]([H])(CCC([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(=O)O)[C@]([H])(N=C(C)[O-])[C@](O)([H])[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C95H156N8O28P2/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(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-4/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>
OXJNZXDFVLDLEI-DYDCPVFNSA-J

> <FORMULA>
C95H152N8O28P2

> <MOLECULAR_WEIGHT>
1916.2077

> <EXACT_MASS>
1915.019129344

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
202.88441044434856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
15.460935960333327

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8815025771048055

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155465456207963

> <JCHEM_POLAR_SURFACE_AREA>
597.5000000000002

> <JCHEM_REFRACTIVITY>
555.5139

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-N-[(1S,5R)-5-amino-5-carboxy-1-{[(1R)-1-{[(1R)-1-carboxyethyl]carboximidato}ethyl]-C-hydroxycarbonimidoyl}pentyl]-4-carboxy-4-{[(2S)-2-{[(2R)-2-{[(2R,3S,4R,5R,6R)-3-{[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-6-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-4-yl]oxy}-1-hydroxypropylidene]amino}-1-hydroxypropylidene]amino}butanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$
