
  Mrv0541 05301214542D          

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   35.1765   17.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.9507   19.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0082   18.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5975   19.9126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.9125   17.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5446   16.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.2159   17.3133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5257   18.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2133   18.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   36.2657   19.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.7950   18.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9873   23.1386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.3715   21.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.8448   21.0364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.9479   23.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.2568   18.8518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9599   16.4475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8981   21.2180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.8457   19.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.5206   18.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3248   19.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.6461   16.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.7924   19.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4239   22.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.5557   18.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9225   21.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   35.0553   20.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.1086   20.4586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.6343   21.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
M2MDB001336

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(OC4(CC([H])(O)C([H])(O)C([H])(O4)C([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(OC6([H])OC([H])(CO)C([H])(O)C([H])(O)C6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C130H238N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,128,133-144,151-159,162-163H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H2,164,165,166)(H2,167,168,169)/t82-,83-,84-,85-,86?,87+,88+,89?,90-,91-,92?,93-,94-,101-,102-,103?,104?,105-,106?,107?,108-,109-,110+,111+,112?,113?,114?,115-,116-,117-,118-,119-,120+,121+,122-,123-,124?,125?,126?,129-,130?/m1/s1

> <INCHI_KEY>
HDKHSFRFZFJRSI-MVTQOQRPSA-N

> <FORMULA>
C130H238N2O56P2

> <MOLECULAR_WEIGHT>
2787.208

> <EXACT_MASS>
2785.531247482

> <JCHEM_ACCEPTOR_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
306.84254307941103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
30

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
15.231905815333327

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.196358437823378

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275

> <JCHEM_POLAR_SURFACE_AREA>
926.4800000000007

> <JCHEM_REFRACTIVITY>
674.8892000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
109

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6R)-4-{[6-(1,2-dihydroxyethyl)-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-5-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-4-{[(3S,4S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-{[(3R)-3-hydroxytetradecanoyl]oxy}-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
