Showing metabocard for Crofelemer (HMDB0303403)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 01:38:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 01:38:30 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0303403 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Crofelemer | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oligomeric proanthocyanidin. Crofelemer is an inhibitor of secretory diarrhea via inhibition of the CFTR chloride transporter. Crofelemer is not an antimicrobial, and therefore does not drive the emergence of resistance, it does not inhibit motility, and therefore does not cause constipation or rebound diarrhea, and it is not systemically absorbed, reducing the potential for adverse drug interactions and toxicity. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0303403 (Crofelemer)
Mrv1533007141517472D
105108 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0303403 (Crofelemer)HMDB0303403
RDKit 3D
Crofelemer
193196 0 0 0 0 0 0 0 0999 V2000
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2.1803 3.9523 -2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8479 3.3204 -5.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 2.3682 -7.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9635 3.3994 -7.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -0.1096 -7.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -1.8072 -8.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1810 -1.3100 -7.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8934 0.9151 -7.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 2.6315 -6.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4869 2.9987 -4.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9027 0.6436 -4.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5570 0.2669 -7.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6599 1.3688 -6.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9544 -0.5368 -6.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 -0.3717 -5.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9153 -3.6216 -6.8083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 -3.4258 -4.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -2.9390 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 -2.3779 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -3.0337 -3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -1.9477 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -0.1092 -3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -1.3280 -5.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 -3.0381 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0684 -0.0752 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 2.0748 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6412 2.9261 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5393 1.5053 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2872 1.8706 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2934 0.5196 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6046 0.0581 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6785 -0.6944 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4983 2.1704 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0597 3.9013 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 4.5239 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 3.6388 2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 4.3929 3.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 6.3744 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9677 6.1315 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8592 5.6900 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 6.9876 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4267 5.6400 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 4.1638 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 2.3608 6.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 1.7585 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3562 3.8381 3.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6915 2.9154 4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6837 2.3782 3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7881 2.1942 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1910 -2.1670 6.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6638 0.7314 9.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6345 -3.7105 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2637 -4.3117 -5.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
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4 5 1 0
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7 8 1 0
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35 36 1 0
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32 40 1 0
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43 44 1 0
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50 51 1 0
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52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 3
55 57 1 0
52 58 1 0
58 59 2 3
59 60 1 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
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66 68 1 0
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72 73 1 0
68 74 1 0
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75 76 1 0
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78 79 1 0
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81 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
84 86 1 0
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90 92 1 0
5 93 1 0
93 94 2 3
93 95 1 0
28 23 1 0
39 34 1 0
65 61 1 0
81 77 1 0
1 96 1 0
1 97 1 0
1 98 1 0
3 99 1 0
3100 1 0
4101 1 0
4102 1 0
5103 1 6
8104 1 0
9105 1 6
10106 1 0
10107 1 0
11108 1 0
12109 1 0
12110 1 0
12111 1 0
13112 1 0
13113 1 0
13114 1 0
16115 1 0
17116 1 0
17117 1 0
20118 1 0
21119 1 1
22120 1 0
22121 1 0
24122 1 0
25123 1 0
26124 1 0
27125 1 0
28126 1 0
31127 1 0
32128 1 6
33129 1 0
33130 1 0
35131 1 0
36132 1 0
37133 1 0
38134 1 0
39135 1 0
42136 1 0
43137 1 1
44138 1 0
44139 1 0
45140 1 0
45141 1 0
47142 1 0
48143 1 0
51144 1 0
52145 1 1
53146 1 0
53147 1 0
54148 1 0
54149 1 0
56150 1 0
57151 1 0
60152 1 0
61153 1 1
62154 1 0
62155 1 0
63156 1 0
63157 1 0
64158 1 0
64159 1 0
68160 1 6
69161 1 0
69162 1 0
70163 1 0
70164 1 0
71165 1 0
71166 1 0
72167 1 0
72168 1 0
73169 1 0
73170 1 0
76171 1 0
77172 1 6
78173 1 0
78174 1 0
79175 1 0
79176 1 0
80177 1 0
80178 1 0
84179 1 6
85180 1 0
85181 1 0
86182 1 0
86183 1 0
87184 1 0
87185 1 0
88186 1 0
88187 1 0
89188 1 0
91189 1 0
92190 1 0
92191 1 0
94192 1 0
95193 1 0
M END
3D SDF for HMDB0303403 (Crofelemer)
Mrv1533007141517472D
105108 0 0 1 0 999 V2000
-14.2745 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9243 -8.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9243 -14.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6331 -9.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 -4.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 -10.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9031 -4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 1.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -2.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 -0.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7344 -2.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9833 -9.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4432 -4.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3630 -5.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 -2.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8605 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5530 -2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 -4.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 -1.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9538 -3.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9243 -12.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 2.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5578 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6542 -13.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1943 -9.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -8.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7132 -6.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4939 -8.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4643 -8.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2533 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 -5.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -2.5699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3842 -11.7657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8736 -4.4379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0635 -2.4110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.5669 -0.3632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9031 -2.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7639 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0635 -0.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0339 -9.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.4028 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7352 3.2324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1900 -3.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.3040 -3.9701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.8736 -0.0724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0339 -11.2979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4008 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1307 -2.5699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0506 -1.6345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6837 -8.6474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.8441 -8.9593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.6542 -10.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 -3.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2533 -2.5669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -7.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7934 -5.3733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 -1.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3008 -1.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.0339 -2.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1943 -13.7925 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6260 0.4597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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40 96 1 1 0 0 0
41 97 1 1 0 0 0
42 98 1 1 0 0 0
43 99 1 1 0 0 0
44100 1 1 0 0 0
45101 1 1 0 0 0
46102 1 6 0 0 0
47103 1 6 0 0 0
48104 1 1 0 0 0
49105 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0303403
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N
> <INCHI_IDENTIFIER>
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
> <INCHI_KEY>
ADNPLDHMAVUMIW-CUZNLEPHSA-N
> <FORMULA>
C63H98N18O13S
> <MOLECULAR_WEIGHT>
1347.65
> <EXACT_MASS>
1346.728146462
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
193
> <JCHEM_AVERAGE_POLARIZABILITY>
144.4963425213647
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid
> <ALOGPS_LOGP>
1.19
> <JCHEM_LOGP>
2.1357877877533626
> <ALOGPS_LOGS>
-4.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
3.4260131288358564
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9858622088228404
> <JCHEM_PKA_STRONGEST_BASIC>
12.025117894824255
> <JCHEM_POLAR_SURFACE_AREA>
547.5200000000004
> <JCHEM_REFRACTIVITY>
399.1246999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.40e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
substance P
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0303403 (Crofelemer)HMDB0303403
RDKit 3D
Crofelemer
193196 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for HMDB0303403 (Crofelemer)HEADER PROTEIN 14-JUL-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-JUL-15 0 HETATM 1 C UNK 0 -26.646 -15.851 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -24.125 -14.978 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -24.125 -27.201 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -10.515 -17.597 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -9.507 -8.284 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -11.019 -16.142 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -11.523 -18.761 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -11.019 -7.993 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.003 -9.739 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -7.819 2.048 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.010 3.577 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.426 -3.924 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.309 -0.891 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -8.838 -5.123 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -12.531 -15.851 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -13.035 -18.470 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -12.027 -9.157 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -10.011 -10.903 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.434 -5.088 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.048 1.119 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.473 0.118 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -10.366 -5.313 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -18.076 -7.993 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.556 -3.045 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -18.580 -6.538 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.548 -1.881 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -24.125 -23.127 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.782 4.506 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.914 -4.215 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.908 -2.309 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.546 -3.610 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -23.621 -24.582 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -24.629 -17.597 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -15.052 -16.724 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -12.531 -11.776 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -19.589 -15.851 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -25.133 -16.142 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.540 -17.015 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -11.523 -10.612 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.946 -4.797 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -23.117 -21.963 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -16.564 -8.284 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -15.052 -4.501 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -8.857 -0.409 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -23.117 -17.888 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -15.556 -15.269 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -14.044 -11.485 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.792 -0.678 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.019 -3.919 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -20.093 -6.247 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -15.052 -0.426 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -20.597 -17.015 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -21.605 -22.254 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -17.068 -14.978 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.060 -5.665 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -16.060 -9.739 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -22.613 -19.343 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -15.052 -12.650 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -12.531 -3.627 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.210 -0.079 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.451 -3.342 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -10.085 -1.338 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 1.607 -3.342 0.000 0.00 0.00 C+0 HETATM 64 N UNK 0 -6.972 6.034 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 -5.955 -5.961 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 -21.101 -7.411 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 -16.564 -0.135 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 -20.597 -21.089 0.000 0.00 0.00 N+0 HETATM 69 N UNK 0 2.615 -2.178 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 2.111 -4.797 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 0.094 -3.051 0.000 0.00 0.00 N+0 HETATM 72 N UNK 0 -18.076 -16.142 0.000 0.00 0.00 N+0 HETATM 73 N UNK 0 -22.109 -16.724 0.000 0.00 0.00 N+0 HETATM 74 N UNK 0 -23.621 -20.507 0.000 0.00 0.00 N+0 HETATM 75 N UNK 0 -15.556 -7.120 0.000 0.00 0.00 N+0 HETATM 76 N UNK 0 -13.540 -4.792 0.000 0.00 0.00 N+0 HETATM 77 N UNK 0 -7.438 -1.008 0.000 0.00 0.00 N+0 HETATM 78 N UNK 0 -14.548 -14.105 0.000 0.00 0.00 N+0 HETATM 79 N UNK 0 -14.548 -10.030 0.000 0.00 0.00 N+0 HETATM 80 N UNK 0 -4.442 -2.178 0.000 0.00 0.00 N+0 HETATM 81 N UNK 0 -9.895 -2.866 0.000 0.00 0.00 N+0 HETATM 82 O UNK 0 -20.597 -4.792 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -14.044 0.738 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -20.093 -18.470 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -21.101 -23.709 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -17.572 -13.523 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -17.572 -5.374 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -17.068 -10.903 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -21.101 -19.634 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -16.564 -12.358 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -13.035 -2.172 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -6.401 1.449 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 -6.963 -3.051 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -11.504 -0.739 0.000 0.00 0.00 O+0 HETATM 95 S UNK 0 -24.629 -25.746 0.000 0.00 0.00 S+0 HETATM 96 H UNK 0 -3.938 -3.633 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 -22.613 -23.418 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 -17.572 -9.448 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 -16.564 -4.210 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 -10.276 0.190 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 -24.125 -19.052 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 -16.564 -16.433 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 -13.540 -12.941 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.902 0.858 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.965 -5.134 0.000 0.00 0.00 H+0 CONECT 1 37 CONECT 2 37 CONECT 3 95 CONECT 4 6 7 CONECT 5 8 9 CONECT 6 4 15 CONECT 7 4 16 CONECT 8 5 17 CONECT 9 5 18 CONECT 10 11 20 CONECT 11 10 28 CONECT 12 19 29 CONECT 13 21 30 CONECT 14 22 31 CONECT 15 6 38 CONECT 16 7 38 CONECT 17 8 39 CONECT 18 9 39 CONECT 19 12 40 CONECT 20 10 44 CONECT 21 13 48 CONECT 22 14 49 CONECT 23 25 42 CONECT 24 26 43 CONECT 25 23 50 CONECT 26 24 51 CONECT 27 32 41 CONECT 28 11 64 CONECT 29 12 71 CONECT 30 13 80 CONECT 31 14 81 CONECT 32 27 95 CONECT 33 37 45 CONECT 34 38 46 CONECT 35 39 47 CONECT 36 52 72 CONECT 37 1 2 33 CONECT 38 15 16 34 CONECT 39 17 18 35 CONECT 40 19 61 65 96 CONECT 41 27 53 74 97 CONECT 42 23 56 75 98 CONECT 43 24 55 76 99 CONECT 44 20 62 77 100 CONECT 45 33 57 73 101 CONECT 46 34 54 78 102 CONECT 47 35 58 79 103 CONECT 48 21 60 80 104 CONECT 49 22 59 81 105 CONECT 50 25 66 82 CONECT 51 26 67 83 CONECT 52 36 73 84 CONECT 53 41 68 85 CONECT 54 46 72 86 CONECT 55 43 75 87 CONECT 56 42 79 88 CONECT 57 45 74 89 CONECT 58 47 78 90 CONECT 59 49 76 91 CONECT 60 48 77 92 CONECT 61 40 80 93 CONECT 62 44 81 94 CONECT 63 69 70 71 CONECT 64 28 CONECT 65 40 CONECT 66 50 CONECT 67 51 CONECT 68 53 CONECT 69 63 CONECT 70 63 CONECT 71 29 63 CONECT 72 36 54 CONECT 73 45 52 CONECT 74 41 57 CONECT 75 42 55 CONECT 76 43 59 CONECT 77 44 60 CONECT 78 46 58 CONECT 79 47 56 CONECT 80 30 48 61 CONECT 81 31 49 62 CONECT 82 50 CONECT 83 51 CONECT 84 52 CONECT 85 53 CONECT 86 54 CONECT 87 55 CONECT 88 56 CONECT 89 57 CONECT 90 58 CONECT 91 59 CONECT 92 60 CONECT 93 61 CONECT 94 62 CONECT 95 3 32 CONECT 96 40 CONECT 97 41 CONECT 98 42 CONECT 99 43 CONECT 100 44 CONECT 101 45 CONECT 102 46 CONECT 103 47 CONECT 104 48 CONECT 105 49 MASTER 0 0 0 0 0 0 0 0 105 0 216 0 END 3D PDB for HMDB0303403 (Crofelemer)COMPND HMDB0303403 HETATM 1 C1 UNL 1 -5.632 -6.237 -0.456 1.00 0.00 C HETATM 2 S1 UNL 1 -4.222 -7.289 -0.736 1.00 0.00 S HETATM 3 C2 UNL 1 -3.397 -7.125 -2.297 1.00 0.00 C HETATM 4 C3 UNL 1 -2.594 -5.918 -2.534 1.00 0.00 C HETATM 5 C4 UNL 1 -3.184 -4.573 -2.514 1.00 0.00 C HETATM 6 N1 UNL 1 -3.779 -4.142 -1.313 1.00 0.00 N HETATM 7 C5 UNL 1 -3.370 -3.271 -0.460 1.00 0.00 C HETATM 8 O1 UNL 1 -4.233 -3.090 0.637 1.00 0.00 O HETATM 9 C6 UNL 1 -2.155 -2.472 -0.502 1.00 0.00 C HETATM 10 C7 UNL 1 -1.292 -2.517 0.700 1.00 0.00 C HETATM 11 C8 UNL 1 -0.704 -3.810 1.103 1.00 0.00 C HETATM 12 C9 UNL 1 0.146 -3.534 2.360 1.00 0.00 C HETATM 13 C10 UNL 1 -1.620 -4.918 1.465 1.00 0.00 C HETATM 14 N2 UNL 1 -2.340 -1.114 -0.924 1.00 0.00 N HETATM 15 C11 UNL 1 -3.407 -0.534 -1.251 1.00 0.00 C HETATM 16 O2 UNL 1 -4.605 -1.248 -1.217 1.00 0.00 O HETATM 17 C12 UNL 1 -3.485 0.858 -1.675 1.00 0.00 C HETATM 18 N3 UNL 1 -2.257 1.564 -1.809 1.00 0.00 N HETATM 19 C13 UNL 1 -1.916 2.300 -2.832 1.00 0.00 C HETATM 20 O3 UNL 1 -2.823 2.401 -3.874 1.00 0.00 O HETATM 21 C14 UNL 1 -0.640 3.010 -2.917 1.00 0.00 C HETATM 22 C15 UNL 1 -0.951 4.502 -2.887 1.00 0.00 C HETATM 23 C16 UNL 1 -1.647 4.924 -1.667 1.00 0.00 C HETATM 24 C17 UNL 1 -0.979 5.337 -0.513 1.00 0.00 C HETATM 25 C18 UNL 1 -1.649 5.729 0.614 1.00 0.00 C HETATM 26 C19 UNL 1 -3.023 5.730 0.653 1.00 0.00 C HETATM 27 C20 UNL 1 -3.718 5.331 -0.460 1.00 0.00 C HETATM 28 C21 UNL 1 -3.027 4.935 -1.602 1.00 0.00 C HETATM 29 N4 UNL 1 0.036 2.729 -4.187 1.00 0.00 N HETATM 30 C22 UNL 1 1.306 2.703 -4.275 1.00 0.00 C HETATM 31 O4 UNL 1 2.032 2.959 -3.074 1.00 0.00 O HETATM 32 C23 UNL 1 2.095 2.446 -5.465 1.00 0.00 C HETATM 33 C24 UNL 1 1.440 2.383 -6.781 1.00 0.00 C HETATM 34 C25 UNL 1 0.422 1.398 -7.058 1.00 0.00 C HETATM 35 C26 UNL 1 0.802 0.161 -7.532 1.00 0.00 C HETATM 36 C27 UNL 1 -0.111 -0.818 -7.858 1.00 0.00 C HETATM 37 C28 UNL 1 -1.446 -0.551 -7.702 1.00 0.00 C HETATM 38 C29 UNL 1 -1.849 0.674 -7.232 1.00 0.00 C HETATM 39 C30 UNL 1 -0.911 1.658 -6.907 1.00 0.00 C HETATM 40 N5 UNL 1 3.010 1.287 -5.252 1.00 0.00 N HETATM 41 C31 UNL 1 4.250 1.486 -5.109 1.00 0.00 C HETATM 42 O5 UNL 1 4.786 2.801 -5.149 1.00 0.00 O HETATM 43 C32 UNL 1 5.224 0.386 -4.891 1.00 0.00 C HETATM 44 C33 UNL 1 6.160 0.382 -6.116 1.00 0.00 C HETATM 45 C34 UNL 1 7.229 -0.650 -6.020 1.00 0.00 C HETATM 46 C35 UNL 1 6.758 -2.031 -5.892 1.00 0.00 C HETATM 47 N6 UNL 1 6.250 -2.640 -6.900 1.00 0.00 N HETATM 48 O6 UNL 1 6.875 -2.677 -4.650 1.00 0.00 O HETATM 49 N7 UNL 1 4.640 -0.846 -4.772 1.00 0.00 N HETATM 50 C36 UNL 1 3.934 -1.630 -4.198 1.00 0.00 C HETATM 51 O7 UNL 1 3.801 -2.935 -4.791 1.00 0.00 O HETATM 52 C37 UNL 1 3.140 -1.505 -2.943 1.00 0.00 C HETATM 53 C38 UNL 1 1.717 -1.946 -3.182 1.00 0.00 C HETATM 54 C39 UNL 1 1.027 -1.166 -4.264 1.00 0.00 C HETATM 55 C40 UNL 1 -0.350 -1.670 -4.468 1.00 0.00 C HETATM 56 N8 UNL 1 -0.617 -2.655 -5.250 1.00 0.00 N HETATM 57 O8 UNL 1 -1.393 -1.067 -3.797 1.00 0.00 O HETATM 58 N9 UNL 1 3.365 -0.354 -2.177 1.00 0.00 N HETATM 59 C41 UNL 1 2.805 0.080 -1.128 1.00 0.00 C HETATM 60 O9 UNL 1 1.756 -0.585 -0.492 1.00 0.00 O HETATM 61 C42 UNL 1 3.293 1.370 -0.537 1.00 0.00 C HETATM 62 C43 UNL 1 4.548 1.828 -1.260 1.00 0.00 C HETATM 63 C44 UNL 1 5.708 1.132 -0.538 1.00 0.00 C HETATM 64 C45 UNL 1 4.989 0.254 0.500 1.00 0.00 C HETATM 65 N10 UNL 1 3.852 1.110 0.783 1.00 0.00 N HETATM 66 C46 UNL 1 3.453 1.532 2.067 1.00 0.00 C HETATM 67 O10 UNL 1 4.079 1.121 3.071 1.00 0.00 O HETATM 68 C47 UNL 1 2.302 2.460 2.287 1.00 0.00 C HETATM 69 C48 UNL 1 2.719 3.888 1.897 1.00 0.00 C HETATM 70 C49 UNL 1 3.866 4.360 2.746 1.00 0.00 C HETATM 71 C50 UNL 1 4.237 5.752 2.349 1.00 0.00 C HETATM 72 C51 UNL 1 4.697 5.919 0.941 1.00 0.00 C HETATM 73 N11 UNL 1 5.881 5.153 0.659 1.00 0.00 N HETATM 74 N12 UNL 1 1.911 2.495 3.661 1.00 0.00 N HETATM 75 C52 UNL 1 0.783 2.261 4.159 1.00 0.00 C HETATM 76 O11 UNL 1 0.693 2.378 5.572 1.00 0.00 O HETATM 77 C53 UNL 1 -0.391 1.888 3.384 1.00 0.00 C HETATM 78 C54 UNL 1 -1.541 2.864 3.597 1.00 0.00 C HETATM 79 C55 UNL 1 -2.696 2.102 3.035 1.00 0.00 C HETATM 80 C56 UNL 1 -2.337 0.645 3.315 1.00 0.00 C HETATM 81 N13 UNL 1 -1.009 0.636 3.868 1.00 0.00 N HETATM 82 C57 UNL 1 -0.412 -0.342 4.689 1.00 0.00 C HETATM 83 O12 UNL 1 0.792 -0.167 5.042 1.00 0.00 O HETATM 84 C58 UNL 1 -1.084 -1.570 5.174 1.00 0.00 C HETATM 85 N14 UNL 1 -0.084 -2.492 5.749 1.00 0.00 N HETATM 86 C59 UNL 1 -1.955 -1.189 6.376 1.00 0.00 C HETATM 87 C60 UNL 1 -2.635 -2.415 6.870 1.00 0.00 C HETATM 88 C61 UNL 1 -3.532 -2.130 8.020 1.00 0.00 C HETATM 89 N15 UNL 1 -2.831 -1.584 9.141 1.00 0.00 N HETATM 90 C62 UNL 1 -2.259 -0.294 9.215 1.00 0.00 C HETATM 91 N16 UNL 1 -1.118 -0.191 9.835 1.00 0.00 N HETATM 92 N17 UNL 1 -2.858 0.858 8.662 1.00 0.00 N HETATM 93 C63 UNL 1 -4.221 -4.461 -3.610 1.00 0.00 C HETATM 94 N18 UNL 1 -5.391 -4.009 -3.384 1.00 0.00 N HETATM 95 O13 UNL 1 -3.882 -4.858 -4.886 1.00 0.00 O HETATM 96 H1 UNL 1 -6.006 -5.819 -1.405 1.00 0.00 H HETATM 97 H2 UNL 1 -5.494 -5.520 0.350 1.00 0.00 H HETATM 98 H3 UNL 1 -6.467 -6.928 -0.075 1.00 0.00 H HETATM 99 H4 UNL 1 -2.660 -8.004 -2.358 1.00 0.00 H HETATM 100 H5 UNL 1 -4.088 -7.368 -3.161 1.00 0.00 H HETATM 101 H6 UNL 1 -1.741 -5.955 -1.782 1.00 0.00 H HETATM 102 H7 UNL 1 -2.038 -6.075 -3.509 1.00 0.00 H HETATM 103 H8 UNL 1 -2.353 -3.853 -2.758 1.00 0.00 H HETATM 104 H9 UNL 1 -4.236 -3.808 1.333 1.00 0.00 H HETATM 105 H10 UNL 1 -1.486 -2.907 -1.350 1.00 0.00 H HETATM 106 H11 UNL 1 -0.472 -1.766 0.683 1.00 0.00 H HETATM 107 H12 UNL 1 -1.934 -2.170 1.572 1.00 0.00 H HETATM 108 H13 UNL 1 0.053 -4.099 0.335 1.00 0.00 H HETATM 109 H14 UNL 1 -0.435 -3.750 3.278 1.00 0.00 H HETATM 110 H15 UNL 1 1.014 -4.254 2.378 1.00 0.00 H HETATM 111 H16 UNL 1 0.488 -2.495 2.410 1.00 0.00 H HETATM 112 H17 UNL 1 -0.968 -5.742 1.896 1.00 0.00 H HETATM 113 H18 UNL 1 -2.232 -4.578 2.341 1.00 0.00 H HETATM 114 H19 UNL 1 -2.237 -5.294 0.659 1.00 0.00 H HETATM 115 H20 UNL 1 -5.452 -0.828 -0.885 1.00 0.00 H HETATM 116 H21 UNL 1 -4.248 1.442 -1.078 1.00 0.00 H HETATM 117 H22 UNL 1 -3.956 0.843 -2.708 1.00 0.00 H HETATM 118 H23 UNL 1 -3.798 2.598 -3.705 1.00 0.00 H HETATM 119 H24 UNL 1 0.015 2.706 -2.103 1.00 0.00 H HETATM 120 H25 UNL 1 -0.032 5.118 -2.994 1.00 0.00 H HETATM 121 H26 UNL 1 -1.586 4.773 -3.754 1.00 0.00 H HETATM 122 H27 UNL 1 0.089 5.339 -0.533 1.00 0.00 H HETATM 123 H28 UNL 1 -1.129 6.055 1.523 1.00 0.00 H HETATM 124 H29 UNL 1 -3.593 6.036 1.540 1.00 0.00 H HETATM 125 H30 UNL 1 -4.793 5.309 -0.497 1.00 0.00 H HETATM 126 H31 UNL 1 -3.583 4.628 -2.463 1.00 0.00 H HETATM 127 H32 UNL 1 2.180 3.952 -2.869 1.00 0.00 H HETATM 128 H33 UNL 1 2.848 3.320 -5.570 1.00 0.00 H HETATM 129 H34 UNL 1 2.269 2.368 -7.577 1.00 0.00 H HETATM 130 H35 UNL 1 0.963 3.399 -7.012 1.00 0.00 H HETATM 131 H36 UNL 1 1.854 -0.110 -7.677 1.00 0.00 H HETATM 132 H37 UNL 1 0.182 -1.807 -8.236 1.00 0.00 H HETATM 133 H38 UNL 1 -2.181 -1.310 -7.951 1.00 0.00 H HETATM 134 H39 UNL 1 -2.893 0.915 -7.098 1.00 0.00 H HETATM 135 H40 UNL 1 -1.292 2.631 -6.547 1.00 0.00 H HETATM 136 H41 UNL 1 5.487 2.999 -4.459 1.00 0.00 H HETATM 137 H42 UNL 1 5.903 0.644 -4.016 1.00 0.00 H HETATM 138 H43 UNL 1 5.557 0.267 -7.047 1.00 0.00 H HETATM 139 H44 UNL 1 6.660 1.369 -6.210 1.00 0.00 H HETATM 140 H45 UNL 1 7.954 -0.537 -6.868 1.00 0.00 H HETATM 141 H46 UNL 1 7.840 -0.372 -5.101 1.00 0.00 H HETATM 142 H47 UNL 1 5.915 -3.622 -6.808 1.00 0.00 H HETATM 143 H48 UNL 1 7.528 -3.426 -4.549 1.00 0.00 H HETATM 144 H49 UNL 1 3.393 -2.939 -5.732 1.00 0.00 H HETATM 145 H50 UNL 1 3.564 -2.378 -2.304 1.00 0.00 H HETATM 146 H51 UNL 1 1.699 -3.034 -3.503 1.00 0.00 H HETATM 147 H52 UNL 1 1.190 -1.948 -2.215 1.00 0.00 H HETATM 148 H53 UNL 1 1.023 -0.109 -3.914 1.00 0.00 H HETATM 149 H54 UNL 1 1.589 -1.328 -5.192 1.00 0.00 H HETATM 150 H55 UNL 1 -1.549 -3.038 -5.424 1.00 0.00 H HETATM 151 H56 UNL 1 -2.344 -1.029 -4.069 1.00 0.00 H HETATM 152 H57 UNL 1 1.068 -0.075 0.057 1.00 0.00 H HETATM 153 H58 UNL 1 2.475 2.075 -0.554 1.00 0.00 H HETATM 154 H59 UNL 1 4.641 2.926 -1.218 1.00 0.00 H HETATM 155 H60 UNL 1 4.539 1.505 -2.296 1.00 0.00 H HETATM 156 H61 UNL 1 6.287 1.871 0.029 1.00 0.00 H HETATM 157 H62 UNL 1 6.293 0.520 -1.231 1.00 0.00 H HETATM 158 H63 UNL 1 5.605 0.058 1.383 1.00 0.00 H HETATM 159 H64 UNL 1 4.679 -0.694 0.003 1.00 0.00 H HETATM 160 H65 UNL 1 1.498 2.170 1.624 1.00 0.00 H HETATM 161 H66 UNL 1 3.060 3.901 0.847 1.00 0.00 H HETATM 162 H67 UNL 1 1.827 4.524 1.978 1.00 0.00 H HETATM 163 H68 UNL 1 4.713 3.639 2.575 1.00 0.00 H HETATM 164 H69 UNL 1 3.601 4.393 3.829 1.00 0.00 H HETATM 165 H70 UNL 1 3.319 6.374 2.469 1.00 0.00 H HETATM 166 H71 UNL 1 4.968 6.132 3.098 1.00 0.00 H HETATM 167 H72 UNL 1 3.859 5.690 0.263 1.00 0.00 H HETATM 168 H73 UNL 1 4.963 6.988 0.807 1.00 0.00 H HETATM 169 H74 UNL 1 6.427 5.640 -0.075 1.00 0.00 H HETATM 170 H75 UNL 1 5.750 4.164 0.455 1.00 0.00 H HETATM 171 H76 UNL 1 -0.200 2.361 6.029 1.00 0.00 H HETATM 172 H77 UNL 1 -0.271 1.758 2.314 1.00 0.00 H HETATM 173 H78 UNL 1 -1.356 3.838 3.151 1.00 0.00 H HETATM 174 H79 UNL 1 -1.692 2.915 4.709 1.00 0.00 H HETATM 175 H80 UNL 1 -3.684 2.378 3.461 1.00 0.00 H HETATM 176 H81 UNL 1 -2.788 2.194 1.933 1.00 0.00 H HETATM 177 H82 UNL 1 -2.282 0.060 2.367 1.00 0.00 H HETATM 178 H83 UNL 1 -3.105 0.268 3.982 1.00 0.00 H HETATM 179 H84 UNL 1 -1.685 -2.046 4.397 1.00 0.00 H HETATM 180 H85 UNL 1 0.191 -2.167 6.707 1.00 0.00 H HETATM 181 H86 UNL 1 0.735 -2.575 5.100 1.00 0.00 H HETATM 182 H87 UNL 1 -1.228 -0.802 7.128 1.00 0.00 H HETATM 183 H88 UNL 1 -2.672 -0.406 6.176 1.00 0.00 H HETATM 184 H89 UNL 1 -1.899 -3.238 7.099 1.00 0.00 H HETATM 185 H90 UNL 1 -3.258 -2.817 6.035 1.00 0.00 H HETATM 186 H91 UNL 1 -4.112 -3.050 8.302 1.00 0.00 H HETATM 187 H92 UNL 1 -4.341 -1.385 7.749 1.00 0.00 H HETATM 188 H93 UNL 1 -2.735 -2.202 9.991 1.00 0.00 H HETATM 189 H94 UNL 1 -0.664 0.731 9.914 1.00 0.00 H HETATM 190 H95 UNL 1 -3.757 0.770 8.154 1.00 0.00 H HETATM 191 H96 UNL 1 -2.404 1.775 8.765 1.00 0.00 H HETATM 192 H97 UNL 1 -5.634 -3.711 -2.417 1.00 0.00 H HETATM 193 H98 UNL 1 -4.264 -4.312 -5.660 1.00 0.00 H CONECT 1 2 96 97 98 CONECT 2 3 CONECT 3 4 99 100 CONECT 4 5 101 102 CONECT 5 6 93 103 CONECT 6 7 7 CONECT 7 8 9 CONECT 8 104 CONECT 9 10 14 105 CONECT 10 11 106 107 CONECT 11 12 13 108 CONECT 12 109 110 111 CONECT 13 112 113 114 CONECT 14 15 15 CONECT 15 16 17 CONECT 16 115 CONECT 17 18 116 117 CONECT 18 19 19 CONECT 19 20 21 CONECT 20 118 CONECT 21 22 29 119 CONECT 22 23 120 121 CONECT 23 24 24 28 CONECT 24 25 122 CONECT 25 26 26 123 CONECT 26 27 124 CONECT 27 28 28 125 CONECT 28 126 CONECT 29 30 30 CONECT 30 31 32 CONECT 31 127 CONECT 32 33 40 128 CONECT 33 34 129 130 CONECT 34 35 35 39 CONECT 35 36 131 CONECT 36 37 37 132 CONECT 37 38 133 CONECT 38 39 39 134 CONECT 39 135 CONECT 40 41 41 CONECT 41 42 43 CONECT 42 136 CONECT 43 44 49 137 CONECT 44 45 138 139 CONECT 45 46 140 141 CONECT 46 47 47 48 CONECT 47 142 CONECT 48 143 CONECT 49 50 50 CONECT 50 51 52 CONECT 51 144 CONECT 52 53 58 145 CONECT 53 54 146 147 CONECT 54 55 148 149 CONECT 55 56 56 57 CONECT 56 150 CONECT 57 151 CONECT 58 59 59 CONECT 59 60 61 CONECT 60 152 CONECT 61 62 65 153 CONECT 62 63 154 155 CONECT 63 64 156 157 CONECT 64 65 158 159 CONECT 65 66 CONECT 66 67 67 68 CONECT 68 69 74 160 CONECT 69 70 161 162 CONECT 70 71 163 164 CONECT 71 72 165 166 CONECT 72 73 167 168 CONECT 73 169 170 CONECT 74 75 75 CONECT 75 76 77 CONECT 76 171 CONECT 77 78 81 172 CONECT 78 79 173 174 CONECT 79 80 175 176 CONECT 80 81 177 178 CONECT 81 82 CONECT 82 83 83 84 CONECT 84 85 86 179 CONECT 85 180 181 CONECT 86 87 182 183 CONECT 87 88 184 185 CONECT 88 89 186 187 CONECT 89 90 188 CONECT 90 91 91 92 CONECT 91 189 CONECT 92 190 191 CONECT 93 94 94 95 CONECT 94 192 CONECT 95 193 END SMILES for HMDB0303403 (Crofelemer)[H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N INCHI for HMDB0303403 (Crofelemer)InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 3D Structure for HMDB0303403 (Crofelemer) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C63H98N18O13S | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1347.65 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1346.728146462 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-({[(2S)-1-[(2S)-6-amino-2-({[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)hexanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-3-(C-hydroxycarbonimidoyl)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}propyl]pentanediimidic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | substance P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](N)(CCCNC(N)=N)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCCCN)C(=O)N1CCC[C@@]1([H])C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CCC(O)=N)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(O)=NCC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CCSC)C(O)=N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ADNPLDHMAVUMIW-CUZNLEPHSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB013189 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00057959 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 33558 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 36511 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
