Mrv0541 02241222332D
91 93 0 0 1 0 999 V2000
11.2270 -6.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 -7.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5126 -7.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7982 -7.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 -8.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9415 -8.7275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6560 -9.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9415 -7.9026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2270 -9.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6560 -7.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 -9.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 -6.6652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2271 -5.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 -6.2527 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 -4.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0837 -3.7779 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7982 -5.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3693 -4.1904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5126 -5.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6548 -3.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 -4.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2258 -3.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 -4.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -3.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0825 -4.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3681 -3.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6548 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9404 -2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2258 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 -2.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 -2.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0837 -2.9529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3693 -5.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 -3.7778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 -5.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9415 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6559 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0849 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7993 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5137 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2282 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9427 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6571 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3716 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0861 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8005 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5150 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2294 -4.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9439 -3.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5137 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2282 -2.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9427 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6571 -2.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3716 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0861 -2.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8005 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5150 -2.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2294 -2.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9439 -2.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9415 -2.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0837 -8.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3692 -9.1400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0837 -7.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6547 -8.7274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3693 -7.4899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6548 -7.9024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7982 -9.1400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3692 -9.9650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 -9.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3693 -6.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6548 -6.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5115 -7.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 -7.9024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0826 -7.4899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0826 -6.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3682 -7.9024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6537 -7.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0826 -9.1399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0826 -9.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7971 -8.7274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3682 -8.7274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5115 -9.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 -9.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2259 -8.7274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2258 -7.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2259 -7.9024 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.9403 -7.4899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 5 1 0 0 0 0
3 4 1 1 0 0 0
5 9 1 0 0 0 0
5 71 1 1 0 0 0
9 6 1 0 0 0 0
6 8 1 0 0 0 0
6 7 1 1 0 0 0
8 10 1 6 0 0 0
9 11 1 6 0 0 0
21 14 1 0 0 0 0
14 12 2 0 0 0 0
14 13 1 0 0 0 0
14 1 1 0 0 0 0
15 16 1 0 0 0 0
17 36 1 1 0 0 0
17 18 1 0 0 0 0
18 34 1 1 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
20 35 1 6 0 0 0
19 21 1 0 0 0 0
20 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 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 15 1 0 0 0 0
32 33 1 0 0 0 0
36 37 1 0 0 0 0
37 39 1 0 0 0 0
37 38 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 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 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 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 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
53 63 1 0 0 0 0
39 64 1 0 0 0 0
28 16 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
66 68 1 0 0 0 0
67 69 1 0 0 0 0
68 70 1 0 0 0 0
69 70 1 0 0 0 0
65 71 1 1 0 0 0
66 72 1 1 0 0 0
68 73 1 1 0 0 0
70 91 1 6 0 0 0
69 74 1 1 0 0 0
75 74 1 0 0 0 0
77 76 1 1 0 0 0
77 78 1 0 0 0 0
77 84 1 0 0 0 0
78 80 1 0 0 0 0
78 79 1 1 0 0 0
80 85 1 0 0 0 0
80 81 1 1 0 0 0
85 82 1 0 0 0 0
82 84 1 0 0 0 0
82 83 1 1 0 0 0
84 86 1 6 0 0 0
85 87 1 6 0 0 0
91 90 1 0 0 0 0
90 88 2 0 0 0 0
90 89 1 0 0 0 0
90 76 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00713
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP(O)(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(66)61(79)63-41(45(67)42(65)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-84-90(80,81)88-60-53(75)49(71)50(72)58(56(60)78)86-62-55(77)54(76)57(44(39-64)85-62)87-91(82,83)89-59-51(73)47(69)46(68)48(70)52(59)74/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/t41-,42+,43?,44+,45-,46-,47-,48+,49-,50-,51+,52+,53+,54+,55-,56+,57+,58+,59-,60-,62-/m0/s1
> <INCHI_KEY>
LLRAWGAIAQKMSU-DBQPHHGNSA-N
> <FORMULA>
C62H121NO26P2
> <MOLECULAR_WEIGHT>
1358.5628
> <EXACT_MASS>
1357.765206073
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
151.4996814006645
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy}({[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-{[hydroxy({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
5.782175033000004
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.111783488167197
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.507151587312241
> <JCHEM_PKA_STRONGEST_BASIC>
-3.666899846392403
> <JCHEM_POLAR_SURFACE_AREA>
462.53000000000014
> <JCHEM_REFRACTIVITY>
331.8278999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexacosanamido)octadecyl]oxy[(1S,2R,3R,4S,5S,6R)-3-{[(2S,3S,4R,5S,6R)-3,4-dihydroxy-5-({hydroxy[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl}oxy)-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00713
> <GENERIC_NAME>
inositol phosphomannosylinositol phosphoceramide
> <SYNONYMS>
Mannose-(inositol phosphate)2-ceramide; MIP2C
$$$$